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

(5R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049130) has the molecular formula C30H31Cl2N3O5 and a molecular weight of 584.50 g/mol. Its IUPAC name is (5R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[(3-methoxyphenyl)methyl]-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-(3,5-dichlorophenyl)-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	87049130
Molecular Formula	C30H31Cl2N3O5
Molecular Weight	584.50 g/mol
Exact Mass	583.16
IUPAC Name	(5R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	COc1cccc(CN2C(=O)[C@@H]3C(C(=O)Nc4cc(Cl)cc(Cl)c4)[C@@H]4C=CC3(O4)C2C(=O)NC2CCCCC2)c1
InChI	InChI=1S/C30H31Cl2N3O5/c1-39-22-9-5-6-17(12-22)16-35-26(28(37)33-20-7-3-2-4-8-20)30-11-10-23(40-30)24(25(30)29(35)38)27(36)34-21-14-18(31)13-19(32)15-21/h5-6,9-15,20,23-26H,2-4,7-8,16H2,1H3,(H,33,37)(H,34,36)/t23-,24?,25-,26?,30?/m0/s1
InChIKey	GZHXJPFCZFCPIC-URBNXYELSA-N
XLogP	4.74
TPSA	96.97 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.50
LogP ≤ 5	4.74
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-(3,5-dichlorophenyl)-3-[(3-methoxyphenyl)methyl]-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-(3,5-dichlorophenyl)-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049130) is (5R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[(3-methoxyphenyl)methyl]-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-(3,5-dichlorophenyl)-3-[(3-methoxyphenyl)methyl]-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-(3,5-dichlorophenyl)-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1cccc(CN2C(=O)[C@@H]3C(C(=O)Nc4cc(Cl)cc(Cl)c4)[C@@H]4C=CC3(O4)C2C(=O)NC2CCCCC2)c1.

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

The InChIKey is GZHXJPFCZFCPIC-URBNXYELSA-N. The full InChI is InChI=1S/C30H31Cl2N3O5/c1-39-22-9-5-6-17(12-22)16-35-26(28(37)33-20-7-3-2-4-8-20)30-11-10-23(40-30)24(25(30)29(35)38)27(36)34-21-14-18(31)13-19(32)15-21/h5-6,9-15,20,23-26H,2-4,7-8,16H2,1H3,(H,33,37)(H,34,36)/t23-,24?,25-,26?,30?/m0/s1.

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

(5R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 584.50 g/mol, XLogP of 4.74, 7 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-(3,5-dichlorophenyl)-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87049130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).