(1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C32H45ClN4O4 — CID 129436800

About (1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129436800) has the molecular formula C32H45ClN4O4 and a molecular weight of 585.19 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129436800
• Molecular Formula: C32H45ClN4O4
• Molecular Weight: 585.19 g/mol
• Exact Mass: 584.31
• IUPAC Name: (1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CCCN(CCC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
• InChI: InChI=1S/C32H45ClN4O4/c1-5-15-36(16-6-2)17-18-37-28(30(39)35-24-12-7-9-20(3)21(24)4)32-14-13-25(41-32)26(27(32)31(37)40)29(38)34-23-11-8-10-22(33)19-23/h8,10-11,13-14,19-21,24-28H,5-7,9,12,15-18H2,1-4H3,(H,34,38)(H,35,39)/t20-,21-,24+,25-,26+,27-,28-,32-/m0/s1
• InChIKey: SKLBGNMRBYSOLG-PZNOZUJESA-N
• XLogP: 4.49
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.19
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129436800) is (1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCCN(CCC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C.

What is the InChIKey of (1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is SKLBGNMRBYSOLG-PZNOZUJESA-N. The full InChI is InChI=1S/C32H45ClN4O4/c1-5-15-36(16-6-2)17-18-37-28(30(39)35-24-12-7-9-20(3)21(24)4)32-14-13-25(41-32)26(27(32)31(37)40)29(38)34-23-11-8-10-22(33)19-23/h8,10-11,13-14,19-21,24-28H,5-7,9,12,15-18H2,1-4H3,(H,34,38)(H,35,39)/t20-,21-,24+,25-,26+,27-,28-,32-/m0/s1.

What are the key properties of (1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 585.19 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129436800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).