[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl)acetate

C29H38N2O2 — CID 132514997

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl)acetate
SMILESCc1ccc2c(c1)CN1c3ccc(C)cc3CN2C1CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C29H38N2O2/c1-18(2)24-9-6-21(5)14-27(24)33-29(32)15-28-30-16-22-12-19(3)7-10-25(22)31(28)17-23-13-20(4)8-11-26(23)30/h7-8,10-13,18,21,24,27-28H,6,9,14-17H2,1-5H3/t21-,24+,27-/m1/s1
InChIKeyPOTWSKOVTCNLFY-SSEPRJSISA-N
MW446.64 g/mol
LogP6.36
Rot. Bonds4

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl)acetate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl)acetate (PubChem CID 132514997) has the molecular formula C29H38N2O2 and a molecular weight of 446.64 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl)acetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl)acetate
PubChem CID132514997
Molecular FormulaC29H38N2O2
Molecular Weight446.64 g/mol
Exact Mass446.29
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl)acetate
SMILESCc1ccc2c(c1)CN1c3ccc(C)cc3CN2C1CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C29H38N2O2/c1-18(2)24-9-6-21(5)14-27(24)33-29(32)15-28-30-16-22-12-19(3)7-10-25(22)31(28)17-23-13-20(4)8-11-26(23)30/h7-8,10-13,18,21,24,27-28H,6,9,14-17H2,1-5H3/t21-,24+,27-/m1/s1
InChIKeyPOTWSKOVTCNLFY-SSEPRJSISA-N
XLogP6.36
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl)acetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl)acetate (CID 132514997) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl)acetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl)acetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl)acetate is Cc1ccc2c(c1)CN1c3ccc(C)cc3CN2C1CC(=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] 2-(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl)acetate?
The InChIKey is POTWSKOVTCNLFY-SSEPRJSISA-N. The full InChI is InChI=1S/C29H38N2O2/c1-18(2)24-9-6-21(5)14-27(24)33-29(32)15-28-30-16-22-12-19(3)7-10-25(22)31(28)17-23-13-20(4)8-11-26(23)30/h7-8,10-13,18,21,24,27-28H,6,9,14-17H2,1-5H3/t21-,24+,27-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl)acetate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl)acetate has a molecular weight of 446.64 g/mol, XLogP of 6.36, 4 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] 2-(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl)acetate is sourced from PubChem (CID 132514997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).