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

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

(5R,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049507) has the molecular formula C37H46ClN5O4 and a molecular weight of 660.26 g/mol. Its IUPAC name is (5R,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	(5R,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	87049507
Molecular Formula	C37H46ClN5O4
Molecular Weight	660.26 g/mol
Exact Mass	659.32
IUPAC Name	(5R,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	Cc1ccc(NC(=O)C2[C@@H]3C=CC4(O3)C(C(=O)NC3CCCCC3)N(CCCN3CCN(Cc5ccccc5)CC3)C(=O)[C@H]24)cc1Cl
InChI	InChI=1S/C37H46ClN5O4/c1-25-13-14-28(23-29(25)38)40-34(44)31-30-15-16-37(47-30)32(31)36(46)43(33(37)35(45)39-27-11-6-3-7-12-27)18-8-17-41-19-21-42(22-20-41)24-26-9-4-2-5-10-26/h2,4-5,9-10,13-16,23,27,30-33H,3,6-8,11-12,17-22,24H2,1H3,(H,39,45)(H,40,44)/t30-,31?,32-,33?,37?/m0/s1
InChIKey	YESPVLNKGUSKRG-JBSULMQXSA-N
XLogP	4.39
TPSA	94.22 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.26
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (5R,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049507) is (5R,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-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)-3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (5R,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1ccc(NC(=O)C2[C@@H]3C=CC4(O3)C(C(=O)NC3CCCCC3)N(CCCN3CCN(Cc5ccccc5)CC3)C(=O)[C@H]24)cc1Cl.

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

The InChIKey is YESPVLNKGUSKRG-JBSULMQXSA-N. The full InChI is InChI=1S/C37H46ClN5O4/c1-25-13-14-28(23-29(25)38)40-34(44)31-30-15-16-37(47-30)32(31)36(46)43(33(37)35(45)39-27-11-6-3-7-12-27)18-8-17-41-19-21-42(22-20-41)24-26-9-4-2-5-10-26/h2,4-5,9-10,13-16,23,27,30-33H,3,6-8,11-12,17-22,24H2,1H3,(H,39,45)(H,40,44)/t30-,31?,32-,33?,37?/m0/s1.

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

(5R,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 660.26 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87049507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).