[(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] benzoate

C33H37NO3 — CID 177144268

IUPAC[(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] benzoate
SMILESCC(C)C1=C2C3=CC=C(C(=O)Nc4ccccc4)C[C@H](OC(=O)c4ccccc4)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C33H37NO3/c1-22(2)26-17-18-32(3)19-20-33(4)27(29(26)32)16-15-24(30(35)34-25-13-9-6-10-14-25)21-28(33)37-31(36)23-11-7-5-8-12-23/h5-16,22,28H,17-21H2,1-4H3,(H,34,35)/t28-,32+,33+/m0/s1
InChIKeyJWRSJQUJRPPZNA-XEUSQTKLSA-N
MW495.66 g/mol
LogP7.66
Rot. Bonds5

About [(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] benzoate

[(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] benzoate (PubChem CID 177144268) has the molecular formula C33H37NO3 and a molecular weight of 495.66 g/mol. Its IUPAC name is [(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] benzoate.

Molecular Properties

Compound Name[(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] benzoate
PubChem CID177144268
Molecular FormulaC33H37NO3
Molecular Weight495.66 g/mol
Exact Mass495.28
IUPAC Name[(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] benzoate
SMILESCC(C)C1=C2C3=CC=C(C(=O)Nc4ccccc4)C[C@H](OC(=O)c4ccccc4)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C33H37NO3/c1-22(2)26-17-18-32(3)19-20-33(4)27(29(26)32)16-15-24(30(35)34-25-13-9-6-10-14-25)21-28(33)37-31(36)23-11-7-5-8-12-23/h5-16,22,28H,17-21H2,1-4H3,(H,34,35)/t28-,32+,33+/m0/s1
InChIKeyJWRSJQUJRPPZNA-XEUSQTKLSA-N
XLogP7.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] benzoate 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 [(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] benzoate?
The IUPAC name of [(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] benzoate (CID 177144268) is [(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] benzoate.
What is the SMILES notation for [(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] benzoate?
The canonical SMILES for [(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] benzoate is CC(C)C1=C2C3=CC=C(C(=O)Nc4ccccc4)C[C@H](OC(=O)c4ccccc4)[C@]3(C)CC[C@@]2(C)CC1.
What is the InChIKey of [(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] benzoate?
The InChIKey is JWRSJQUJRPPZNA-XEUSQTKLSA-N. The full InChI is InChI=1S/C33H37NO3/c1-22(2)26-17-18-32(3)19-20-33(4)27(29(26)32)16-15-24(30(35)34-25-13-9-6-10-14-25)21-28(33)37-31(36)23-11-7-5-8-12-23/h5-16,22,28H,17-21H2,1-4H3,(H,34,35)/t28-,32+,33+/m0/s1.
What are the key properties of [(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] benzoate?
[(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] benzoate has a molecular weight of 495.66 g/mol, XLogP of 7.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] benzoate is sourced from PubChem (CID 177144268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).