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

C31H44N4O4 — CID 98179099

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

(1R,2S,5S,6R,7R)-3-[3-(dimethylamino)propyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98179099) has the molecular formula C31H44N4O4 and a molecular weight of 536.72 g/mol. Its IUPAC name is (1R,2S,5S,6R,7R)-3-[3-(dimethylamino)propyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S,6R,7R)-3-[3-(dimethylamino)propyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 98179099
• Molecular Formula: C31H44N4O4
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.34
• IUPAC Name: (1R,2S,5S,6R,7R)-3-[3-(dimethylamino)propyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: Cc1cc(C)cc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCCN(C)C)[C@@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c1
• InChI: InChI=1S/C31H44N4O4/c1-18-15-19(2)17-22(16-18)32-28(36)25-24-11-12-31(39-24)26(25)30(38)35(14-8-13-34(5)6)27(31)29(37)33-23-10-7-9-20(3)21(23)4/h11-12,15-17,20-21,23-27H,7-10,13-14H2,1-6H3,(H,32,36)(H,33,37)/t20-,21-,23+,24+,25-,26+,27+,31+/m0/s1
• InChIKey: OMYYDNCOXUGSHA-UAOBSDLZSA-N
• XLogP: 3.29
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	3.29
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 (1R,2S,5S,6R,7R)-3-[3-(dimethylamino)propyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1R,2S,5S,6R,7R)-3-[3-(dimethylamino)propyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98179099) is (1R,2S,5S,6R,7R)-3-[3-(dimethylamino)propyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-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,5S,6R,7R)-3-[3-(dimethylamino)propyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1R,2S,5S,6R,7R)-3-[3-(dimethylamino)propyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1cc(C)cc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCCN(C)C)[C@@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c1.

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

The InChIKey is OMYYDNCOXUGSHA-UAOBSDLZSA-N. The full InChI is InChI=1S/C31H44N4O4/c1-18-15-19(2)17-22(16-18)32-28(36)25-24-11-12-31(39-24)26(25)30(38)35(14-8-13-34(5)6)27(31)29(37)33-23-10-7-9-20(3)21(23)4/h11-12,15-17,20-21,23-27H,7-10,13-14H2,1-6H3,(H,32,36)(H,33,37)/t20-,21-,23+,24+,25-,26+,27+,31+/m0/s1.

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

(1R,2S,5S,6R,7R)-3-[3-(dimethylamino)propyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 536.72 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S,6R,7R)-3-[3-(dimethylamino)propyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98179099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).