[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-cyano-13-methoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10(15),11,13-hexaene-17-carboxylate

C29H34N2O3 — CID 25149075

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-cyano-13-methoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10(15),11,13-hexaene-17-carboxylate
SMILESCOc1ccc2c(c1)CC1(C#N)c3ccccc3CC2N1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C29H34N2O3/c1-18(2)23-11-9-19(3)13-27(23)34-28(32)31-26-15-20-7-5-6-8-25(20)29(31,17-30)16-21-14-22(33-4)10-12-24(21)26/h5-8,10,12,14,18-19,23,26-27H,9,11,13,15-16H2,1-4H3/t19-,23+,26?,27-,29?/m1/s1
InChIKeyHFVMVWLDWUKMOB-CBBNNMBRSA-N
MW458.60 g/mol
LogP6.17
Rot. Bonds3

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-cyano-13-methoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10(15),11,13-hexaene-17-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-cyano-13-methoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10(15),11,13-hexaene-17-carboxylate (PubChem CID 25149075) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-cyano-13-methoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10(15),11,13-hexaene-17-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-cyano-13-methoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10(15),11,13-hexaene-17-carboxylate
PubChem CID25149075
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-cyano-13-methoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10(15),11,13-hexaene-17-carboxylate
SMILESCOc1ccc2c(c1)CC1(C#N)c3ccccc3CC2N1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C29H34N2O3/c1-18(2)23-11-9-19(3)13-27(23)34-28(32)31-26-15-20-7-5-6-8-25(20)29(31,17-30)16-21-14-22(33-4)10-12-24(21)26/h5-8,10,12,14,18-19,23,26-27H,9,11,13,15-16H2,1-4H3/t19-,23+,26?,27-,29?/m1/s1
InChIKeyHFVMVWLDWUKMOB-CBBNNMBRSA-N
XLogP6.17
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-cyano-13-methoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10(15),11,13-hexaene-17-carboxylate with MolForge

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R)-1-cyano-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinoline-2-carboxylate
CID 139090959
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 144774700
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-fluoro-2,3-dihydroindene-1-carboxylate
CID 101266387
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate
CID 101017794
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-[(2-bromophenyl)methyl]-1-cyanoisoquinoline-2-carboxylate
CID 25148981
(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(6-methoxynaphthalen-2-yl)propanoate
CID 84820404
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-phenylprop-2-enoate
CID 7053810
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
13-methoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10(15),11,13-hexaene-1-carboxamide;hydrochloride
CID 25149074
(5-methyl-2-propan-2-ylcyclohexyl) 2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate
CID 3119381
(5-methyl-2-propan-2-ylcyclohexyl) 3-phenylprop-2-ynoate
CID 2750811

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-cyano-13-methoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10(15),11,13-hexaene-17-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-cyano-13-methoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10(15),11,13-hexaene-17-carboxylate (CID 25149075) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-cyano-13-methoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10(15),11,13-hexaene-17-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-cyano-13-methoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10(15),11,13-hexaene-17-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-cyano-13-methoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10(15),11,13-hexaene-17-carboxylate is COc1ccc2c(c1)CC1(C#N)c3ccccc3CC2N1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-cyano-13-methoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10(15),11,13-hexaene-17-carboxylate?
The InChIKey is HFVMVWLDWUKMOB-CBBNNMBRSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-18(2)23-11-9-19(3)13-27(23)34-28(32)31-26-15-20-7-5-6-8-25(20)29(31,17-30)16-21-14-22(33-4)10-12-24(21)26/h5-8,10,12,14,18-19,23,26-27H,9,11,13,15-16H2,1-4H3/t19-,23+,26?,27-,29?/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-cyano-13-methoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10(15),11,13-hexaene-17-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-cyano-13-methoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10(15),11,13-hexaene-17-carboxylate has a molecular weight of 458.60 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-cyano-13-methoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10(15),11,13-hexaene-17-carboxylate is sourced from PubChem (CID 25149075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).