N-cyclohexyl-N-methyl-2-(11-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)acetamide;2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-piperidin-1-ylethanone;propan-2-yl 2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)acetate

C54H73N11O4 — CID 158904426

IUPACN-cyclohexyl-N-methyl-2-(11-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)acetamide;2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-piperidin-1-ylethanone;propan-2-yl 2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)acetate
SMILESCC(C)OC(=O)Cn1c2c(c3cccnc31)CCN(C)C2.CN1CCc2c(n(CC(=O)N(C)C3CCCCC3)c3cccnc23)C1.CN1CCc2c(n(CC(=O)N3CCCCC3)c3ncccc23)C1
InChIInChI=1S/C20H28N4O.C18H24N4O.C16H21N3O2/c1-22-12-10-16-18(13-22)24(17-9-6-11-21-20(16)17)14-19(25)23(2)15-7-4-3-5-8-15;1-20-11-7-14-15-6-5-8-19-18(15)22(16(14)12-20)13-17(23)21-9-3-2-4-10-21;1-11(2)21-15(20)10-19-14-9-18(3)8-6-12(14)13-5-4-7-17-16(13)19/h6,9,11,15H,3-5,7-8,10,12-14H2,1-2H3;5-6,8H,2-4,7,9-13H2,1H3;4-5,7,11H,6,8-10H2,1-3H3
InChIKeyJFWBPBVPTSOJCZ-UHFFFAOYSA-N
MW940.25 g/mol
LogP6.83
Rot. Bonds8

About N-cyclohexyl-N-methyl-2-(11-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)acetamide;2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-piperidin-1-ylethanone;propan-2-yl 2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)acetate

N-cyclohexyl-N-methyl-2-(11-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)acetamide;2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-piperidin-1-ylethanone;propan-2-yl 2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)acetate (PubChem CID 158904426) has the molecular formula C54H73N11O4 and a molecular weight of 940.25 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-2-(11-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)acetamide;2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-piperidin-1-ylethanone;propan-2-yl 2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)acetate.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-2-(11-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)acetamide;2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-piperidin-1-ylethanone;propan-2-yl 2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)acetate
PubChem CID158904426
Molecular FormulaC54H73N11O4
Molecular Weight940.25 g/mol
Exact Mass939.58
IUPAC NameN-cyclohexyl-N-methyl-2-(11-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)acetamide;2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-piperidin-1-ylethanone;propan-2-yl 2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)acetate
SMILESCC(C)OC(=O)Cn1c2c(c3cccnc31)CCN(C)C2.CN1CCc2c(n(CC(=O)N(C)C3CCCCC3)c3cccnc23)C1.CN1CCc2c(n(CC(=O)N3CCCCC3)c3ncccc23)C1
InChIInChI=1S/C20H28N4O.C18H24N4O.C16H21N3O2/c1-22-12-10-16-18(13-22)24(17-9-6-11-21-20(16)17)14-19(25)23(2)15-7-4-3-5-8-15;1-20-11-7-14-15-6-5-8-19-18(15)22(16(14)12-20)13-17(23)21-9-3-2-4-10-21;1-11(2)21-15(20)10-19-14-9-18(3)8-6-12(14)13-5-4-7-17-16(13)19/h6,9,11,15H,3-5,7-8,10,12-14H2,1-2H3;5-6,8H,2-4,7,9-13H2,1H3;4-5,7,11H,6,8-10H2,1-3H3
InChIKeyJFWBPBVPTSOJCZ-UHFFFAOYSA-N
XLogP6.83
TPSA130.10 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.25
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze N-cyclohexyl-N-methyl-2-(11-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)acetamide;2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-piperidin-1-ylethanone;propan-2-yl 2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)acetate with MolForge

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Related Compounds

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CID 44432183
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CID 58299758
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CID 131964940

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-methyl-2-(11-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)acetamide;2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-piperidin-1-ylethanone;propan-2-yl 2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)acetate?
The IUPAC name of N-cyclohexyl-N-methyl-2-(11-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)acetamide;2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-piperidin-1-ylethanone;propan-2-yl 2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)acetate (CID 158904426) is N-cyclohexyl-N-methyl-2-(11-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)acetamide;2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-piperidin-1-ylethanone;propan-2-yl 2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)acetate.
What is the SMILES notation for N-cyclohexyl-N-methyl-2-(11-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)acetamide;2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-piperidin-1-ylethanone;propan-2-yl 2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)acetate?
The canonical SMILES for N-cyclohexyl-N-methyl-2-(11-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)acetamide;2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-piperidin-1-ylethanone;propan-2-yl 2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)acetate is CC(C)OC(=O)Cn1c2c(c3cccnc31)CCN(C)C2.CN1CCc2c(n(CC(=O)N(C)C3CCCCC3)c3cccnc23)C1.CN1CCc2c(n(CC(=O)N3CCCCC3)c3ncccc23)C1.
What is the InChIKey of N-cyclohexyl-N-methyl-2-(11-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)acetamide;2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-piperidin-1-ylethanone;propan-2-yl 2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)acetate?
The InChIKey is JFWBPBVPTSOJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O.C18H24N4O.C16H21N3O2/c1-22-12-10-16-18(13-22)24(17-9-6-11-21-20(16)17)14-19(25)23(2)15-7-4-3-5-8-15;1-20-11-7-14-15-6-5-8-19-18(15)22(16(14)12-20)13-17(23)21-9-3-2-4-10-21;1-11(2)21-15(20)10-19-14-9-18(3)8-6-12(14)13-5-4-7-17-16(13)19/h6,9,11,15H,3-5,7-8,10,12-14H2,1-2H3;5-6,8H,2-4,7,9-13H2,1H3;4-5,7,11H,6,8-10H2,1-3H3.
What are the key properties of N-cyclohexyl-N-methyl-2-(11-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)acetamide;2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-piperidin-1-ylethanone;propan-2-yl 2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)acetate?
N-cyclohexyl-N-methyl-2-(11-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)acetamide;2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-piperidin-1-ylethanone;propan-2-yl 2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)acetate has a molecular weight of 940.25 g/mol, XLogP of 6.83, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-2-(11-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)acetamide;2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-piperidin-1-ylethanone;propan-2-yl 2-(5-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)acetate is sourced from PubChem (CID 158904426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).