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

C35H51N5O4 — CID 129435892

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

(1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129435892) has the molecular formula C35H51N5O4 and a molecular weight of 605.82 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-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)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129435892
• Molecular Formula: C35H51N5O4
• Molecular Weight: 605.82 g/mol
• Exact Mass: 605.39
• IUPAC Name: (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CCN1CCN(CCCN2C(=O)[C@@H]3[C@H](C(=O)Nc4cc(C)cc(C)c4)[C@@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)CC1
• InChI: InChI=1S/C35H51N5O4/c1-6-38-15-17-39(18-16-38)13-8-14-40-31(33(42)37-27-10-7-9-24(4)25(27)5)35-12-11-28(44-35)29(30(35)34(40)43)32(41)36-26-20-22(2)19-23(3)21-26/h11-12,19-21,24-25,27-31H,6-10,13-18H2,1-5H3,(H,36,41)(H,37,42)/t24-,25-,27-,28+,29-,30+,31+,35+/m1/s1
• InChIKey: JVMRJLQSCSSPQR-FLNUACGKSA-N
• XLogP: 3.36
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.82
LogP ≤ 5	3.36
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)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-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)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129435892) is (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-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)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-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)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCN1CCN(CCCN2C(=O)[C@@H]3[C@H](C(=O)Nc4cc(C)cc(C)c4)[C@@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)CC1.

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

The InChIKey is JVMRJLQSCSSPQR-FLNUACGKSA-N. The full InChI is InChI=1S/C35H51N5O4/c1-6-38-15-17-39(18-16-38)13-8-14-40-31(33(42)37-27-10-7-9-24(4)25(27)5)35-12-11-28(44-35)29(30(35)34(40)43)32(41)36-26-20-22(2)19-23(3)21-26/h11-12,19-21,24-25,27-31H,6-10,13-18H2,1-5H3,(H,36,41)(H,37,42)/t24-,25-,27-,28+,29-,30+,31+,35+/m1/s1.

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

(1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 605.82 g/mol, XLogP of 3.36, 9 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)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129435892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).