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

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

(5S,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[3-(diethylamino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049272) has the molecular formula C29H39ClN4O4 and a molecular weight of 543.11 g/mol. Its IUPAC name is (5S,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[3-(diethylamino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	(5S,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[3-(diethylamino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	87049272
Molecular Formula	C29H39ClN4O4
Molecular Weight	543.11 g/mol
Exact Mass	542.27
IUPAC Name	(5S,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[3-(diethylamino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	CCN(CC)CCCN1C(=O)[C@H]2C(C(=O)Nc3cccc(Cl)c3)[C@H]3C=CC2(O3)C1C(=O)NC1CCCCC1
InChI	InChI=1S/C29H39ClN4O4/c1-3-33(4-2)16-9-17-34-25(27(36)31-20-11-6-5-7-12-20)29-15-14-22(38-29)23(24(29)28(34)37)26(35)32-21-13-8-10-19(30)18-21/h8,10,13-15,18,20,22-25H,3-7,9,11-12,16-17H2,1-2H3,(H,31,36)(H,32,35)/t22-,23?,24-,25?,29?/m1/s1
InChIKey	KFCGNHSESCCJPQ-KPPAGZQPSA-N
XLogP	3.61
TPSA	90.98 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.11
LogP ≤ 5	3.61
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 (5S,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[3-(diethylamino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (5S,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[3-(diethylamino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049272) is (5S,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[3-(diethylamino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for (5S,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[3-(diethylamino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCN(CC)CCCN1C(=O)[C@H]2C(C(=O)Nc3cccc(Cl)c3)[C@H]3C=CC2(O3)C1C(=O)NC1CCCCC1.

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

The InChIKey is KFCGNHSESCCJPQ-KPPAGZQPSA-N. The full InChI is InChI=1S/C29H39ClN4O4/c1-3-33(4-2)16-9-17-34-25(27(36)31-20-11-6-5-7-12-20)29-15-14-22(38-29)23(24(29)28(34)37)26(35)32-21-13-8-10-19(30)18-21/h8,10,13-15,18,20,22-25H,3-7,9,11-12,16-17H2,1-2H3,(H,31,36)(H,32,35)/t22-,23?,24-,25?,29?/m1/s1.

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

(5S,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[3-(diethylamino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 543.11 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[3-(diethylamino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87049272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).