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

C30H37Cl2N3O4 — CID 98363824

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

(1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-3-[(1S,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98363824) has the molecular formula C30H37Cl2N3O4 and a molecular weight of 574.55 g/mol. Its IUPAC name is (1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-3-[(1S,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-3-[(1S,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 98363824
• Molecular Formula: C30H37Cl2N3O4
• Molecular Weight: 574.55 g/mol
• Exact Mass: 573.22
• IUPAC Name: (1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-3-[(1S,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: C[C@@H]1CCCC[C@@H]1N1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)[C@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1
• InChI: InChI=1S/C30H37Cl2N3O4/c1-17-8-6-7-11-22(17)35-25(27(37)33-18-9-4-3-5-10-18)30-15-14-29(2,39-30)23(24(30)28(35)38)26(36)34-19-12-13-20(31)21(32)16-19/h12-18,22-25H,3-11H2,1-2H3,(H,33,37)(H,34,36)/t17-,22+,23+,24+,25-,29+,30+/m1/s1
• InChIKey: HGCFUKDGFAGUPA-YXZXTQLASA-N
• XLogP: 5.50
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.55
LogP ≤ 5	5.50
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 (1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-3-[(1S,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-3-[(1S,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98363824) is (1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-3-[(1S,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for (1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-3-[(1S,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is C[C@@H]1CCCC[C@@H]1N1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)[C@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1.

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

The InChIKey is HGCFUKDGFAGUPA-YXZXTQLASA-N. The full InChI is InChI=1S/C30H37Cl2N3O4/c1-17-8-6-7-11-22(17)35-25(27(37)33-18-9-4-3-5-10-18)30-15-14-29(2,39-30)23(24(30)28(35)38)26(36)34-19-12-13-20(31)21(32)16-19/h12-18,22-25H,3-11H2,1-2H3,(H,33,37)(H,34,36)/t17-,22+,23+,24+,25-,29+,30+/m1/s1.

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

(1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-3-[(1S,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 574.55 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-3-[(1S,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98363824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).