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

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

(5R,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049495) has the molecular formula C32H43ClN4O4 and a molecular weight of 583.17 g/mol. Its IUPAC name is (5R,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-[3-(4-methylpiperidin-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)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	87049495
Molecular Formula	C32H43ClN4O4
Molecular Weight	583.17 g/mol
Exact Mass	582.30
IUPAC Name	(5R,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-[3-(4-methylpiperidin-1-yl)propyl]-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(CCCN3CCC(C)CC3)C(=O)[C@H]24)cc1Cl
InChI	InChI=1S/C32H43ClN4O4/c1-20-12-17-36(18-13-20)15-6-16-37-28(30(39)34-22-7-4-3-5-8-22)32-14-11-25(41-32)26(27(32)31(37)40)29(38)35-23-10-9-21(2)24(33)19-23/h9-11,14,19-20,22,25-28H,3-8,12-13,15-18H2,1-2H3,(H,34,39)(H,35,38)/t25-,26?,27-,28?,32?/m0/s1
InChIKey	DXUBLRKAJNNSDM-LMZIJACBSA-N
XLogP	4.31
TPSA	90.98 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.17
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-[3-(4-methylpiperidin-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)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049495) is (5R,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-[3-(4-methylpiperidin-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)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-[3-(4-methylpiperidin-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)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-[3-(4-methylpiperidin-1-yl)propyl]-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(CCCN3CCC(C)CC3)C(=O)[C@H]24)cc1Cl.

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

The InChIKey is DXUBLRKAJNNSDM-LMZIJACBSA-N. The full InChI is InChI=1S/C32H43ClN4O4/c1-20-12-17-36(18-13-20)15-6-16-37-28(30(39)34-22-7-4-3-5-8-22)32-14-11-25(41-32)26(27(32)31(37)40)29(38)35-23-10-9-21(2)24(33)19-23/h9-11,14,19-20,22,25-28H,3-8,12-13,15-18H2,1-2H3,(H,34,39)(H,35,38)/t25-,26?,27-,28?,32?/m0/s1.

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

(5R,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-[3-(4-methylpiperidin-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 583.17 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-[3-(4-methylpiperidin-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 87049495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).