[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S)-9-benzyl-1-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate

C38H46N2O2 — CID 11295982

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S)-9-benzyl-1-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S)-9-benzyl-1-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate (PubChem CID 11295982) has the molecular formula C38H46N2O2 and a molecular weight of 562.80 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S)-9-benzyl-1-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S)-9-benzyl-1-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 11295982
• Molecular Formula: C38H46N2O2
• Molecular Weight: 562.80 g/mol
• Exact Mass: 562.36
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S)-9-benzyl-1-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(C)[C@H]1c2c(c3ccccc3n2Cc2ccccc2)CCN1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
• InChI: InChI=1S/C38H46N2O2/c1-26(2)35-36-31(30-18-12-13-19-33(30)40(36)25-28-14-8-6-9-15-28)22-23-39(35)37(41)42-34-24-27(3)20-21-32(34)38(4,5)29-16-10-7-11-17-29/h6-19,26-27,32,34-35H,20-25H2,1-5H3/t27-,32-,34-,35+/m1/s1
• InChIKey: ULOMBTRLQUJBGW-AEKVMFRASA-N
• XLogP: 9.16
• TPSA: 34.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.80
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S)-9-benzyl-1-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S)-9-benzyl-1-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate (CID 11295982) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S)-9-benzyl-1-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S)-9-benzyl-1-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S)-9-benzyl-1-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate is CC(C)[C@H]1c2c(c3ccccc3n2Cc2ccccc2)CCN1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1.

What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S)-9-benzyl-1-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?

The InChIKey is ULOMBTRLQUJBGW-AEKVMFRASA-N. The full InChI is InChI=1S/C38H46N2O2/c1-26(2)35-36-31(30-18-12-13-19-33(30)40(36)25-28-14-8-6-9-15-28)22-23-39(35)37(41)42-34-24-27(3)20-21-32(34)38(4,5)29-16-10-7-11-17-29/h6-19,26-27,32,34-35H,20-25H2,1-5H3/t27-,32-,34-,35+/m1/s1.

What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S)-9-benzyl-1-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S)-9-benzyl-1-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate has a molecular weight of 562.80 g/mol, XLogP of 9.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S)-9-benzyl-1-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 11295982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).