2-butyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-ethyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;methane;2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-propyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,4,7-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one

C75H87N13O6 — CID 159249876

IUPAC2-butyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-ethyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;methane;2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-propyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,4,7-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one
SMILESC.C.C.C.C.CCCCn1cc2c3c(cccc31)C(=O)NC2.CCCn1cc2c3c(cccc31)C(=O)NC2.CCn1cc2c3c(cccc31)C(=O)NC2.Cn1cc2c3c(cccc31)C(=O)NC2.O=C1NCc2c[nH]c3cccc1c23.O=C1NCc2ncnc3cccc1c23
InChIInChI=1S/C14H16N2O.C13H14N2O.C12H12N2O.C11H10N2O.C10H7N3O.C10H8N2O.5CH4/c1-2-3-7-16-9-10-8-15-14(17)11-5-4-6-12(16)13(10)11;1-2-6-15-8-9-7-14-13(16)10-4-3-5-11(15)12(9)10;1-2-14-7-8-6-13-12(15)9-4-3-5-10(14)11(8)9;1-13-6-7-5-12-11(14)8-3-2-4-9(13)10(7)8;14-10-6-2-1-3-7-9(6)8(4-11-10)13-5-12-7;13-10-7-2-1-3-8-9(7)6(4-11-8)5-12-10;;;;;/h4-6,9H,2-3,7-8H2,1H3,(H,15,17);3-5,8H,2,6-7H2,1H3,(H,14,16);3-5,7H,2,6H2,1H3,(H,13,15);2-4,6H,5H2,1H3,(H,12,14);1-3,5H,4H2,(H,11,14);1-4,11H,5H2,(H,12,13);5*1H4
InChIKeyKVDQMWOLUGRVLY-UHFFFAOYSA-N
MW1266.61 g/mol
LogP13.77
Rot. Bonds6

About 2-butyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-ethyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;methane;2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-propyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,4,7-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one

2-butyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-ethyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;methane;2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-propyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,4,7-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one (PubChem CID 159249876) has the molecular formula C75H87N13O6 and a molecular weight of 1266.61 g/mol. Its IUPAC name is 2-butyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-ethyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;methane;2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-propyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,4,7-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one.

Molecular Properties

Compound Name2-butyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-ethyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;methane;2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-propyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,4,7-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one
PubChem CID159249876
Molecular FormulaC75H87N13O6
Molecular Weight1266.61 g/mol
Exact Mass1265.69
IUPAC Name2-butyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-ethyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;methane;2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-propyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,4,7-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one
SMILESC.C.C.C.C.CCCCn1cc2c3c(cccc31)C(=O)NC2.CCCn1cc2c3c(cccc31)C(=O)NC2.CCn1cc2c3c(cccc31)C(=O)NC2.Cn1cc2c3c(cccc31)C(=O)NC2.O=C1NCc2c[nH]c3cccc1c23.O=C1NCc2ncnc3cccc1c23
InChIInChI=1S/C14H16N2O.C13H14N2O.C12H12N2O.C11H10N2O.C10H7N3O.C10H8N2O.5CH4/c1-2-3-7-16-9-10-8-15-14(17)11-5-4-6-12(16)13(10)11;1-2-6-15-8-9-7-14-13(16)10-4-3-5-11(15)12(9)10;1-2-14-7-8-6-13-12(15)9-4-3-5-10(14)11(8)9;1-13-6-7-5-12-11(14)8-3-2-4-9(13)10(7)8;14-10-6-2-1-3-7-9(6)8(4-11-10)13-5-12-7;13-10-7-2-1-3-8-9(7)6(4-11-8)5-12-10;;;;;/h4-6,9H,2-3,7-8H2,1H3,(H,15,17);3-5,8H,2,6-7H2,1H3,(H,14,16);3-5,7H,2,6H2,1H3,(H,13,15);2-4,6H,5H2,1H3,(H,12,14);1-3,5H,4H2,(H,11,14);1-4,11H,5H2,(H,12,13);5*1H4
InChIKeyKVDQMWOLUGRVLY-UHFFFAOYSA-N
XLogP13.77
TPSA235.89 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001266.61
LogP ≤ 513.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 2-butyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-ethyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;methane;2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-propyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,4,7-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one with MolForge

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Launch Full Analysis

Related Compounds

3-[6-[9-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166628
3-[6-[4-[[4-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166675
3-[6-[4-[2-[3-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166712
3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166727
1-naphthyl(CO)His-Trp-Ala-Val-DAla-His-DPro(psi)Phe-NH2
CID 10034153
3-isoquinolyl(CO)His-Trp-Ala-Val-DAla-His-DPro(psi)Phe-NH2
CID 10260634
4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]benzamide
CID 44308543
4-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]benzoyl]amino]-N-[4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzamide
CID 44387457
4-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]benzoyl]amino]-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]benzamide
CID 44387459
3-(1H-indol-3-yl)-4-[5-methyl-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione
CID 53473746
8-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide
CID 162652888
3-[[2-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide
CID 162655816

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-ethyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;methane;2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-propyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,4,7-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one?
The IUPAC name of 2-butyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-ethyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;methane;2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-propyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,4,7-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one (CID 159249876) is 2-butyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-ethyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;methane;2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-propyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,4,7-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one.
What is the SMILES notation for 2-butyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-ethyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;methane;2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-propyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,4,7-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one?
The canonical SMILES for 2-butyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-ethyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;methane;2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-propyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,4,7-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one is C.C.C.C.C.CCCCn1cc2c3c(cccc31)C(=O)NC2.CCCn1cc2c3c(cccc31)C(=O)NC2.CCn1cc2c3c(cccc31)C(=O)NC2.Cn1cc2c3c(cccc31)C(=O)NC2.O=C1NCc2c[nH]c3cccc1c23.O=C1NCc2ncnc3cccc1c23.
What is the InChIKey of 2-butyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-ethyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;methane;2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-propyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,4,7-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one?
The InChIKey is KVDQMWOLUGRVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O.C13H14N2O.C12H12N2O.C11H10N2O.C10H7N3O.C10H8N2O.5CH4/c1-2-3-7-16-9-10-8-15-14(17)11-5-4-6-12(16)13(10)11;1-2-6-15-8-9-7-14-13(16)10-4-3-5-11(15)12(9)10;1-2-14-7-8-6-13-12(15)9-4-3-5-10(14)11(8)9;1-13-6-7-5-12-11(14)8-3-2-4-9(13)10(7)8;14-10-6-2-1-3-7-9(6)8(4-11-10)13-5-12-7;13-10-7-2-1-3-8-9(7)6(4-11-8)5-12-10;;;;;/h4-6,9H,2-3,7-8H2,1H3,(H,15,17);3-5,8H,2,6-7H2,1H3,(H,14,16);3-5,7H,2,6H2,1H3,(H,13,15);2-4,6H,5H2,1H3,(H,12,14);1-3,5H,4H2,(H,11,14);1-4,11H,5H2,(H,12,13);5*1H4.
What are the key properties of 2-butyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-ethyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;methane;2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-propyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,4,7-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one?
2-butyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-ethyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;methane;2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-propyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,4,7-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one has a molecular weight of 1266.61 g/mol, XLogP of 13.77, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-ethyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;methane;2-methyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2-propyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one;2,4,7-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one is sourced from PubChem (CID 159249876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).