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

C41H55N5O4 — CID 129435010

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

(1R,2S,5S,6R,7R)-3-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129435010) has the molecular formula C41H55N5O4 and a molecular weight of 681.92 g/mol. Its IUPAC name is (1R,2S,5S,6R,7R)-3-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-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-(4-benzylpiperazin-1-yl)propyl]-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129435010
• Molecular Formula: C41H55N5O4
• Molecular Weight: 681.92 g/mol
• Exact Mass: 681.43
• IUPAC Name: (1R,2S,5S,6R,7R)-3-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC(C)c1ccc(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]2CCC[C@H](C)[C@H]2C)cc1
• InChI: InChI=1S/C41H55N5O4/c1-27(2)31-14-16-32(17-15-31)42-38(47)35-34-18-19-41(50-34)36(35)40(49)46(37(41)39(48)43-33-13-8-10-28(3)29(33)4)21-9-20-44-22-24-45(25-23-44)26-30-11-6-5-7-12-30/h5-7,11-12,14-19,27-29,33-37H,8-10,13,20-26H2,1-4H3,(H,42,47)(H,43,48)/t28-,29+,33+,34+,35-,36+,37+,41+/m0/s1
• InChIKey: AQYKZMJHZURQSK-GTUBVIDPSA-N
• XLogP: 5.05
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.92
LogP ≤ 5	5.05
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 (1R,2S,5S,6R,7R)-3-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-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-(4-benzylpiperazin-1-yl)propyl]-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129435010) is (1R,2S,5S,6R,7R)-3-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-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-(4-benzylpiperazin-1-yl)propyl]-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-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-(4-benzylpiperazin-1-yl)propyl]-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(C)c1ccc(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]2CCC[C@H](C)[C@H]2C)cc1.

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

The InChIKey is AQYKZMJHZURQSK-GTUBVIDPSA-N. The full InChI is InChI=1S/C41H55N5O4/c1-27(2)31-14-16-32(17-15-31)42-38(47)35-34-18-19-41(50-34)36(35)40(49)46(37(41)39(48)43-33-13-8-10-28(3)29(33)4)21-9-20-44-22-24-45(25-23-44)26-30-11-6-5-7-12-30/h5-7,11-12,14-19,27-29,33-37H,8-10,13,20-26H2,1-4H3,(H,42,47)(H,43,48)/t28-,29+,33+,34+,35-,36+,37+,41+/m0/s1.

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

(1R,2S,5S,6R,7R)-3-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 681.92 g/mol, XLogP of 5.05, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S,6R,7R)-3-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129435010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).