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

About (5R,7S)-2-N-cyclohexyl-6-N-(4-methylphenyl)-3-[3-(3-methylpiperidin-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-(4-methylphenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049682) has the molecular formula C32H44N4O4 and a molecular weight of 548.73 g/mol. Its IUPAC name is (5R,7S)-2-N-cyclohexyl-6-N-(4-methylphenyl)-3-[3-(3-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)-2-N-cyclohexyl-6-N-(4-methylphenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	87049682
Molecular Formula	C32H44N4O4
Molecular Weight	548.73 g/mol
Exact Mass	548.34
IUPAC Name	(5R,7S)-2-N-cyclohexyl-6-N-(4-methylphenyl)-3-[3-(3-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(CCCN3CCCC(C)C3)C(=O)[C@H]24)cc1
InChI	InChI=1S/C32H44N4O4/c1-21-11-13-24(14-12-21)33-29(37)26-25-15-16-32(40-25)27(26)31(39)36(19-7-18-35-17-6-8-22(2)20-35)28(32)30(38)34-23-9-4-3-5-10-23/h11-16,22-23,25-28H,3-10,17-20H2,1-2H3,(H,33,37)(H,34,38)/t22?,25-,26?,27-,28?,32?/m0/s1
InChIKey	IASPTJVDPMOKIT-FHTRAGEGSA-N
XLogP	3.66
TPSA	90.98 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	3.66
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)-2-N-cyclohexyl-6-N-(4-methylphenyl)-3-[3-(3-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)-2-N-cyclohexyl-6-N-(4-methylphenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049682) is (5R,7S)-2-N-cyclohexyl-6-N-(4-methylphenyl)-3-[3-(3-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)-2-N-cyclohexyl-6-N-(4-methylphenyl)-3-[3-(3-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)-2-N-cyclohexyl-6-N-(4-methylphenyl)-3-[3-(3-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(CCCN3CCCC(C)C3)C(=O)[C@H]24)cc1.

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

The InChIKey is IASPTJVDPMOKIT-FHTRAGEGSA-N. The full InChI is InChI=1S/C32H44N4O4/c1-21-11-13-24(14-12-21)33-29(37)26-25-15-16-32(40-25)27(26)31(39)36(19-7-18-35-17-6-8-22(2)20-35)28(32)30(38)34-23-9-4-3-5-10-23/h11-16,22-23,25-28H,3-10,17-20H2,1-2H3,(H,33,37)(H,34,38)/t22?,25-,26?,27-,28?,32?/m0/s1.

What are the key properties of (5R,7S)-2-N-cyclohexyl-6-N-(4-methylphenyl)-3-[3-(3-methylpiperidin-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-(4-methylphenyl)-3-[3-(3-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 548.73 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-2-N-cyclohexyl-6-N-(4-methylphenyl)-3-[3-(3-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 87049682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).