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

C30H39Cl2N5O4 — CID 175653344

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

(1R,5S,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 175653344) has the molecular formula C30H39Cl2N5O4 and a molecular weight of 604.58 g/mol. Its IUPAC name is (1R,5S,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1R,5S,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 175653344
• Molecular Formula: C30H39Cl2N5O4
• Molecular Weight: 604.58 g/mol
• Exact Mass: 603.24
• IUPAC Name: (1R,5S,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CCN1CCN(CCN2C(=O)[C@H]3[C@@H](C(=O)Nc4cc(Cl)cc(Cl)c4)[C@@H]4C=C[C@]3(O4)C2C(=O)NC2CCCCC2)CC1
• InChI: InChI=1S/C30H39Cl2N5O4/c1-2-35-10-12-36(13-11-35)14-15-37-26(28(39)33-21-6-4-3-5-7-21)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: HMVIGEPJFCBGAK-DHONADJASA-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 (1R,5S,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1R,5S,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 175653344) is (1R,5S,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (1R,5S,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1R,5S,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCN1CCN(CCN2C(=O)[C@H]3[C@@H](C(=O)Nc4cc(Cl)cc(Cl)c4)[C@@H]4C=C[C@]3(O4)C2C(=O)NC2CCCCC2)CC1.

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

The InChIKey is HMVIGEPJFCBGAK-DHONADJASA-N. The full InChI is InChI=1S/C30H39Cl2N5O4/c1-2-35-10-12-36(13-11-35)14-15-37-26(28(39)33-21-6-4-3-5-7-21)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 (1R,5S,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(1R,5S,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-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 (1R,5S,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 175653344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).