bis((1S,3S,4R)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(cyclopentylamino)methyl]-4-methylcyclohexan-1-ol);methane

C51H92N4O2 — CID 161004736

About bis((1S,3S,4R)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(cyclopentylamino)methyl]-4-methylcyclohexan-1-ol);methane

bis((1S,3S,4R)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(cyclopentylamino)methyl]-4-methylcyclohexan-1-ol);methane (PubChem CID 161004736) has the molecular formula C51H92N4O2 and a molecular weight of 793.32 g/mol. Its IUPAC name is bis((1S,3S,4R)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(cyclopentylamino)methyl]-4-methylcyclohexan-1-ol);methane.

Molecular Properties

• Compound Name: bis((1S,3S,4R)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(cyclopentylamino)methyl]-4-methylcyclohexan-1-ol);methane
• PubChem CID: 161004736
• Molecular Formula: C51H92N4O2
• Molecular Weight: 793.32 g/mol
• Exact Mass: 792.72
• IUPAC Name: bis((1S,3S,4R)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(cyclopentylamino)methyl]-4-methylcyclohexan-1-ol);methane
• SMILES: C.C=C1CCC2[C@H](CN)C([C@@]3(C)CC[C@H](O)C[C@@H]3CNC3CCCC3)CC[C@]12C.C=C1CCC2[C@H](CN)C([C@@]3(C)CC[C@H](O)C[C@@H]3CNC3CCCC3)CC[C@]12C
• InChI: InChI=1S/2C25H44N2O.CH4/c2*1-17-8-9-22-21(15-26)23(11-13-24(17,22)2)25(3)12-10-20(28)14-18(25)16-27-19-6-4-5-7-19;/h2*18-23,27-28H,1,4-16,26H2,2-3H3;1H4/t2*18-,20+,21+,22?,23?,24-,25+;/m11./s1
• InChIKey: TWIVXLSUPMHBNY-CAOQFUAXSA-N
• XLogP: 9.92
• TPSA: 116.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.32
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((1S,3S,4R)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(cyclopentylamino)methyl]-4-methylcyclohexan-1-ol);methane?

The IUPAC name of bis((1S,3S,4R)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(cyclopentylamino)methyl]-4-methylcyclohexan-1-ol);methane (CID 161004736) is bis((1S,3S,4R)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(cyclopentylamino)methyl]-4-methylcyclohexan-1-ol);methane.

What is the SMILES notation for bis((1S,3S,4R)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(cyclopentylamino)methyl]-4-methylcyclohexan-1-ol);methane?

The canonical SMILES for bis((1S,3S,4R)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(cyclopentylamino)methyl]-4-methylcyclohexan-1-ol);methane is C.C=C1CCC2[C@H](CN)C([C@@]3(C)CC[C@H](O)C[C@@H]3CNC3CCCC3)CC[C@]12C.C=C1CCC2[C@H](CN)C([C@@]3(C)CC[C@H](O)C[C@@H]3CNC3CCCC3)CC[C@]12C.

What is the InChIKey of bis((1S,3S,4R)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(cyclopentylamino)methyl]-4-methylcyclohexan-1-ol);methane?

The InChIKey is TWIVXLSUPMHBNY-CAOQFUAXSA-N. The full InChI is InChI=1S/2C25H44N2O.CH4/c2*1-17-8-9-22-21(15-26)23(11-13-24(17,22)2)25(3)12-10-20(28)14-18(25)16-27-19-6-4-5-7-19;/h2*18-23,27-28H,1,4-16,26H2,2-3H3;1H4/t2*18-,20+,21+,22?,23?,24-,25+;/m11./s1.

What are the key properties of bis((1S,3S,4R)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(cyclopentylamino)methyl]-4-methylcyclohexan-1-ol);methane?

bis((1S,3S,4R)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(cyclopentylamino)methyl]-4-methylcyclohexan-1-ol);methane has a molecular weight of 793.32 g/mol, XLogP of 9.92, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis((1S,3S,4R)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(cyclopentylamino)methyl]-4-methylcyclohexan-1-ol);methane is sourced from PubChem (CID 161004736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).