(3-chlorophenyl)methyl N-[(6S)-9-(dimethylamino)-6-formyl-1-(4-methylcyclohexyl)-3,9-dioxononan-2-yl]carbamate

C27H39ClN2O5 — CID 166756372

About (3-chlorophenyl)methyl N-[(6S)-9-(dimethylamino)-6-formyl-1-(4-methylcyclohexyl)-3,9-dioxononan-2-yl]carbamate

(3-chlorophenyl)methyl N-[(6S)-9-(dimethylamino)-6-formyl-1-(4-methylcyclohexyl)-3,9-dioxononan-2-yl]carbamate (PubChem CID 166756372) has the molecular formula C27H39ClN2O5 and a molecular weight of 507.07 g/mol. Its IUPAC name is (3-chlorophenyl)methyl N-[(6S)-9-(dimethylamino)-6-formyl-1-(4-methylcyclohexyl)-3,9-dioxononan-2-yl]carbamate.

Molecular Properties

• Compound Name: (3-chlorophenyl)methyl N-[(6S)-9-(dimethylamino)-6-formyl-1-(4-methylcyclohexyl)-3,9-dioxononan-2-yl]carbamate
• PubChem CID: 166756372
• Molecular Formula: C27H39ClN2O5
• Molecular Weight: 507.07 g/mol
• Exact Mass: 506.25
• IUPAC Name: (3-chlorophenyl)methyl N-[(6S)-9-(dimethylamino)-6-formyl-1-(4-methylcyclohexyl)-3,9-dioxononan-2-yl]carbamate
• SMILES: CC1CCC(CC(NC(=O)OCc2cccc(Cl)c2)C(=O)CC[C@H](C=O)CCC(=O)N(C)C)CC1
• InChI: InChI=1S/C27H39ClN2O5/c1-19-7-9-20(10-8-19)16-24(29-27(34)35-18-22-5-4-6-23(28)15-22)25(32)13-11-21(17-31)12-14-26(33)30(2)3/h4-6,15,17,19-21,24H,7-14,16,18H2,1-3H3,(H,29,34)/t19?,20?,21-,24?/m0/s1
• InChIKey: VHASUVCWRXUKLL-ATCWGPEFSA-N
• XLogP: 5.18
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.07
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl N-[(6S)-9-(dimethylamino)-6-formyl-1-(4-methylcyclohexyl)-3,9-dioxononan-2-yl]carbamate?

The IUPAC name of (3-chlorophenyl)methyl N-[(6S)-9-(dimethylamino)-6-formyl-1-(4-methylcyclohexyl)-3,9-dioxononan-2-yl]carbamate (CID 166756372) is (3-chlorophenyl)methyl N-[(6S)-9-(dimethylamino)-6-formyl-1-(4-methylcyclohexyl)-3,9-dioxononan-2-yl]carbamate.

What is the SMILES notation for (3-chlorophenyl)methyl N-[(6S)-9-(dimethylamino)-6-formyl-1-(4-methylcyclohexyl)-3,9-dioxononan-2-yl]carbamate?

The canonical SMILES for (3-chlorophenyl)methyl N-[(6S)-9-(dimethylamino)-6-formyl-1-(4-methylcyclohexyl)-3,9-dioxononan-2-yl]carbamate is CC1CCC(CC(NC(=O)OCc2cccc(Cl)c2)C(=O)CC[C@H](C=O)CCC(=O)N(C)C)CC1.

What is the InChIKey of (3-chlorophenyl)methyl N-[(6S)-9-(dimethylamino)-6-formyl-1-(4-methylcyclohexyl)-3,9-dioxononan-2-yl]carbamate?

The InChIKey is VHASUVCWRXUKLL-ATCWGPEFSA-N. The full InChI is InChI=1S/C27H39ClN2O5/c1-19-7-9-20(10-8-19)16-24(29-27(34)35-18-22-5-4-6-23(28)15-22)25(32)13-11-21(17-31)12-14-26(33)30(2)3/h4-6,15,17,19-21,24H,7-14,16,18H2,1-3H3,(H,29,34)/t19?,20?,21-,24?/m0/s1.

What are the key properties of (3-chlorophenyl)methyl N-[(6S)-9-(dimethylamino)-6-formyl-1-(4-methylcyclohexyl)-3,9-dioxononan-2-yl]carbamate?

(3-chlorophenyl)methyl N-[(6S)-9-(dimethylamino)-6-formyl-1-(4-methylcyclohexyl)-3,9-dioxononan-2-yl]carbamate has a molecular weight of 507.07 g/mol, XLogP of 5.18, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chlorophenyl)methyl N-[(6S)-9-(dimethylamino)-6-formyl-1-(4-methylcyclohexyl)-3,9-dioxononan-2-yl]carbamate is sourced from PubChem (CID 166756372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).