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

C30H38ClN3O4 — CID 124766268

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

(1R,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N,6-N-dicyclohexyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 124766268) has the molecular formula C30H38ClN3O4 and a molecular weight of 540.10 g/mol. Its IUPAC name is (1R,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N,6-N-dicyclohexyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1R,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N,6-N-dicyclohexyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 124766268
• Molecular Formula: C30H38ClN3O4
• Molecular Weight: 540.10 g/mol
• Exact Mass: 539.26
• IUPAC Name: (1R,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N,6-N-dicyclohexyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: C[C@@]12C=C[C@@]3(O1)[C@H](C(=O)N(Cc1ccc(Cl)cc1)[C@@H]3C(=O)NC1CCCCC1)[C@H]2C(=O)NC1CCCCC1
• InChI: InChI=1S/C30H38ClN3O4/c1-29-16-17-30(38-29)24(23(29)26(35)32-21-8-4-2-5-9-21)28(37)34(18-19-12-14-20(31)15-13-19)25(30)27(36)33-22-10-6-3-7-11-22/h12-17,21-25H,2-11,18H2,1H3,(H,32,35)(H,33,36)/t23-,24-,25+,29-,30+/m0/s1
• InChIKey: WKWVIVIAKDXVLF-SYSACRJLSA-N
• XLogP: 4.28
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.10
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N,6-N-dicyclohexyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 124766268) is (1R,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N,6-N-dicyclohexyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for (1R,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N,6-N-dicyclohexyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is C[C@@]12C=C[C@@]3(O1)[C@H](C(=O)N(Cc1ccc(Cl)cc1)[C@@H]3C(=O)NC1CCCCC1)[C@H]2C(=O)NC1CCCCC1.

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

The InChIKey is WKWVIVIAKDXVLF-SYSACRJLSA-N. The full InChI is InChI=1S/C30H38ClN3O4/c1-29-16-17-30(38-29)24(23(29)26(35)32-21-8-4-2-5-9-21)28(37)34(18-19-12-14-20(31)15-13-19)25(30)27(36)33-22-10-6-3-7-11-22/h12-17,21-25H,2-11,18H2,1H3,(H,32,35)(H,33,36)/t23-,24-,25+,29-,30+/m0/s1.

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

(1R,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N,6-N-dicyclohexyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 540.10 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N,6-N-dicyclohexyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 124766268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).