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

C38H49N5O4 — CID 99750953

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

(1S,2R,5R,6S,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99750953) has the molecular formula C38H49N5O4 and a molecular weight of 639.84 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-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)-3-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 99750953
• Molecular Formula: C38H49N5O4
• Molecular Weight: 639.84 g/mol
• Exact Mass: 639.38
• IUPAC Name: (1S,2R,5R,6S,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-4-oxo-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(CCCN2CCN(Cc3ccccc3)CC2)[C@H]4C(=O)NC2CCCCC2)cc1C
• InChI: InChI=1S/C38H49N5O4/c1-26-14-15-30(24-27(26)2)40-35(44)32-31-16-17-38(47-31)33(32)37(46)43(34(38)36(45)39-29-12-7-4-8-13-29)19-9-18-41-20-22-42(23-21-41)25-28-10-5-3-6-11-28/h3,5-6,10-11,14-17,24,29,31-34H,4,7-9,12-13,18-23,25H2,1-2H3,(H,39,45)(H,40,44)/t31-,32+,33-,34-,38-/m0/s1
• InChIKey: DWNFDPCMMSUEDF-GHVGUZTBSA-N
• XLogP: 4.05
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.84
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-3-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-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)-3-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99750953) is (1S,2R,5R,6S,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-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)-3-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-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)-3-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-4-oxo-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(CCCN2CCN(Cc3ccccc3)CC2)[C@H]4C(=O)NC2CCCCC2)cc1C.

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

The InChIKey is DWNFDPCMMSUEDF-GHVGUZTBSA-N. The full InChI is InChI=1S/C38H49N5O4/c1-26-14-15-30(24-27(26)2)40-35(44)32-31-16-17-38(47-31)33(32)37(46)43(34(38)36(45)39-29-12-7-4-8-13-29)19-9-18-41-20-22-42(23-21-41)25-28-10-5-3-6-11-28/h3,5-6,10-11,14-17,24,29,31-34H,4,7-9,12-13,18-23,25H2,1-2H3,(H,39,45)(H,40,44)/t31-,32+,33-,34-,38-/m0/s1.

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

(1S,2R,5R,6S,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 639.84 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99750953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).