(1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C31H42ClN3O5 — CID 99748632

About (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99748632) has the molecular formula C31H42ClN3O5 and a molecular weight of 572.15 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(3-propan-2-yloxypropyl)-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-chloro-4-methylphenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 99748632
• Molecular Formula: C31H42ClN3O5
• Molecular Weight: 572.15 g/mol
• Exact Mass: 571.28
• IUPAC Name: (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: Cc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCOC(C)C)[C@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1Cl
• InChI: InChI=1S/C31H42ClN3O5/c1-17(2)39-15-7-14-35-27(29(37)34-23-9-6-8-18(3)20(23)5)31-13-12-24(40-31)25(26(31)30(35)38)28(36)33-21-11-10-19(4)22(32)16-21/h10-13,16-18,20,23-27H,6-9,14-15H2,1-5H3,(H,33,36)(H,34,37)/t18-,20+,23-,24+,25-,26+,27+,31+/m1/s1
• InChIKey: PPZFDWRCLVIEJU-MPFMFBOESA-N
• XLogP: 4.49
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.15
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(3-propan-2-yloxypropyl)-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-chloro-4-methylphenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99748632) is (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(3-propan-2-yloxypropyl)-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-chloro-4-methylphenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(3-propan-2-yloxypropyl)-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-chloro-4-methylphenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCOC(C)C)[C@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1Cl.

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

The InChIKey is PPZFDWRCLVIEJU-MPFMFBOESA-N. The full InChI is InChI=1S/C31H42ClN3O5/c1-17(2)39-15-7-14-35-27(29(37)34-23-9-6-8-18(3)20(23)5)31-13-12-24(40-31)25(26(31)30(35)38)28(36)33-21-11-10-19(4)22(32)16-21/h10-13,16-18,20,23-27H,6-9,14-15H2,1-5H3,(H,33,36)(H,34,37)/t18-,20+,23-,24+,25-,26+,27+,31+/m1/s1.

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

(1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 572.15 g/mol, XLogP of 4.49, 9 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-chloro-4-methylphenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99748632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).