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

C38H49N5O5 — CID 129434968

About (1S,2R,5R,6S,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(3-methoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-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]-6-N-(3-methoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129434968) has the molecular formula C38H49N5O5 and a molecular weight of 655.84 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(3-methoxyphenyl)-2-N-[(1R,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,2R,5R,6S,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(3-methoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129434968
• Molecular Formula: C38H49N5O5
• Molecular Weight: 655.84 g/mol
• Exact Mass: 655.37
• IUPAC Name: (1S,2R,5R,6S,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(3-methoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: COc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN2CCN(Cc3ccccc3)CC2)[C@H]4C(=O)N[C@@H]2CCCC[C@H]2C)c1
• InChI: InChI=1S/C38H49N5O5/c1-26-10-6-7-15-30(26)40-36(45)34-38-17-16-31(48-38)32(35(44)39-28-13-8-14-29(24-28)47-2)33(38)37(46)43(34)19-9-18-41-20-22-42(23-21-41)25-27-11-4-3-5-12-27/h3-5,8,11-14,16-17,24,26,30-34H,6-7,9-10,15,18-23,25H2,1-2H3,(H,39,44)(H,40,45)/t26-,30-,31+,32-,33+,34+,38+/m1/s1
• InChIKey: AJCFDKQXIGSWSG-OLTSDCCJSA-N
• XLogP: 3.69
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.84
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-6-N-(3-methoxyphenyl)-2-N-[(1R,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,2R,5R,6S,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(3-methoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129434968) is (1S,2R,5R,6S,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(3-methoxyphenyl)-2-N-[(1R,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,2R,5R,6S,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(3-methoxyphenyl)-2-N-[(1R,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,2R,5R,6S,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(3-methoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN2CCN(Cc3ccccc3)CC2)[C@H]4C(=O)N[C@@H]2CCCC[C@H]2C)c1.

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

The InChIKey is AJCFDKQXIGSWSG-OLTSDCCJSA-N. The full InChI is InChI=1S/C38H49N5O5/c1-26-10-6-7-15-30(26)40-36(45)34-38-17-16-31(48-38)32(35(44)39-28-13-8-14-29(24-28)47-2)33(38)37(46)43(34)19-9-18-41-20-22-42(23-21-41)25-27-11-4-3-5-12-27/h3-5,8,11-14,16-17,24,26,30-34H,6-7,9-10,15,18-23,25H2,1-2H3,(H,39,44)(H,40,45)/t26-,30-,31+,32-,33+,34+,38+/m1/s1.

What are the key properties of (1S,2R,5R,6S,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(3-methoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-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]-6-N-(3-methoxyphenyl)-2-N-[(1R,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 655.84 g/mol, XLogP of 3.69, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(3-methoxyphenyl)-2-N-[(1R,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 129434968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).