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

C30H39Cl2N5O4 — CID 87049147

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

(5R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049147) has the molecular formula C30H39Cl2N5O4 and a molecular weight of 604.58 g/mol. Its IUPAC name is (5R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 87049147
• Molecular Formula: C30H39Cl2N5O4
• Molecular Weight: 604.58 g/mol
• Exact Mass: 603.24
• IUPAC Name: (5R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CN1CCN(CCCN2C(=O)[C@@H]3C(C(=O)Nc4cc(Cl)cc(Cl)c4)[C@@H]4C=CC3(O4)C2C(=O)NC2CCCCC2)CC1
• InChI: InChI=1S/C30H39Cl2N5O4/c1-35-12-14-36(15-13-35)10-5-11-37-26(28(39)33-21-6-3-2-4-7-21)30-9-8-23(41-30)24(25(30)29(37)40)27(38)34-22-17-19(31)16-20(32)18-22/h8-9,16-18,21,23-26H,2-7,10-15H2,1H3,(H,33,39)(H,34,38)/t23-,24?,25-,26?,30?/m0/s1
• InChIKey: BEMTXDXXOYQEOB-URBNXYELSA-N
• XLogP: 3.17
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.58
LogP ≤ 5	3.17
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 (5R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (5R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049147) is (5R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[3-(4-methylpiperazin-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 (5R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (5R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CN1CCN(CCCN2C(=O)[C@@H]3C(C(=O)Nc4cc(Cl)cc(Cl)c4)[C@@H]4C=CC3(O4)C2C(=O)NC2CCCCC2)CC1.

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

The InChIKey is BEMTXDXXOYQEOB-URBNXYELSA-N. The full InChI is InChI=1S/C30H39Cl2N5O4/c1-35-12-14-36(15-13-35)10-5-11-37-26(28(39)33-21-6-3-2-4-7-21)30-9-8-23(41-30)24(25(30)29(37)40)27(38)34-22-17-19(31)16-20(32)18-22/h8-9,16-18,21,23-26H,2-7,10-15H2,1H3,(H,33,39)(H,34,38)/t23-,24?,25-,26?,30?/m0/s1.

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

(5R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[3-(4-methylpiperazin-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 604.58 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[3-(4-methylpiperazin-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 87049147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).