tert-butyl 3-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]morpholine-4-carboxylate

C24H32N6O4 — CID 67999243

IUPACtert-butyl 3-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]morpholine-4-carboxylate
SMILESC[C@@H]1CCN(C(=O)C2COCCN2C(=O)OC(C)(C)C)C[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C24H32N6O4/c1-15-6-8-28(22(31)19-14-33-10-9-29(19)23(32)34-24(2,3)4)13-17(15)21-27-12-16-11-26-20-18(30(16)21)5-7-25-20/h5,7,11-12,15,17,19,25H,6,8-10,13-14H2,1-4H3/t15-,17+,19?/m1/s1
InChIKeyJHGQQGBODPYOBP-GIAWROPOSA-N
MW468.56 g/mol
LogP2.80
Rot. Bonds2

About tert-butyl 3-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]morpholine-4-carboxylate

tert-butyl 3-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]morpholine-4-carboxylate (PubChem CID 67999243) has the molecular formula C24H32N6O4 and a molecular weight of 468.56 g/mol. Its IUPAC name is tert-butyl 3-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]morpholine-4-carboxylate
PubChem CID67999243
Molecular FormulaC24H32N6O4
Molecular Weight468.56 g/mol
Exact Mass468.25
IUPAC Nametert-butyl 3-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]morpholine-4-carboxylate
SMILESC[C@@H]1CCN(C(=O)C2COCCN2C(=O)OC(C)(C)C)C[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C24H32N6O4/c1-15-6-8-28(22(31)19-14-33-10-9-29(19)23(32)34-24(2,3)4)13-17(15)21-27-12-16-11-26-20-18(30(16)21)5-7-25-20/h5,7,11-12,15,17,19,25H,6,8-10,13-14H2,1-4H3/t15-,17+,19?/m1/s1
InChIKeyJHGQQGBODPYOBP-GIAWROPOSA-N
XLogP2.80
TPSA105.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]morpholine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-morpholin-4-ylmethanone
CID 123273203
[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[(2R)-oxan-2-yl]methanone
CID 58558119
[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-(oxan-2-yl)methanone
CID 67997738
(4,4-difluorocyclohexyl)-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
CID 123767693
azetidin-1-yl-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
CID 58557367
1-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 123461293
[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 58557690
1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]azetidine-3-carbonitrile
CID 58557589
4-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-4-oxobutanenitrile
CID 58557997
1-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]cyclopropane-1-carbonitrile
CID 123203516
(2-methylpropan-2-yl)oxy-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanol
CID 137466208
(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbaldehyde
CID 129131122

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]morpholine-4-carboxylate (CID 67999243) is tert-butyl 3-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]morpholine-4-carboxylate is C[C@@H]1CCN(C(=O)C2COCCN2C(=O)OC(C)(C)C)C[C@@H]1c1ncc2cnc3[nH]ccc3n12.
What is the InChIKey of tert-butyl 3-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]morpholine-4-carboxylate?
The InChIKey is JHGQQGBODPYOBP-GIAWROPOSA-N. The full InChI is InChI=1S/C24H32N6O4/c1-15-6-8-28(22(31)19-14-33-10-9-29(19)23(32)34-24(2,3)4)13-17(15)21-27-12-16-11-26-20-18(30(16)21)5-7-25-20/h5,7,11-12,15,17,19,25H,6,8-10,13-14H2,1-4H3/t15-,17+,19?/m1/s1.
What are the key properties of tert-butyl 3-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]morpholine-4-carboxylate?
tert-butyl 3-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]morpholine-4-carboxylate has a molecular weight of 468.56 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]morpholine-4-carboxylate is sourced from PubChem (CID 67999243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).