(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(pyridin-3-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide

About (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(pyridin-3-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(pyridin-3-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 59478279) has the molecular formula C28H27Cl2N3O4 and a molecular weight of 540.45 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(pyridin-3-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name	(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(pyridin-3-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID	59478279
Molecular Formula	C28H27Cl2N3O4
Molecular Weight	540.45 g/mol
Exact Mass	539.14
IUPAC Name	(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(pyridin-3-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
SMILES	O=C(NOCc1cccnc1)[C@@H]1c2ccccc2C(=O)N([C@H]2CCCC[C@@H]2O)[C@H]1c1ccc(Cl)cc1Cl
InChI	InChI=1S/C28H27Cl2N3O4/c29-18-11-12-21(22(30)14-18)26-25(27(35)32-37-16-17-6-5-13-31-15-17)19-7-1-2-8-20(19)28(36)33(26)23-9-3-4-10-24(23)34/h1-2,5-8,11-15,23-26,34H,3-4,9-10,16H2,(H,32,35)/t23-,24-,25+,26-/m0/s1
InChIKey	OQXDHKMJRIWGAP-SSUZURRFSA-N
XLogP	5.22
TPSA	91.76 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.45
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(pyridin-3-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(pyridin-3-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide (CID 59478279) is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(pyridin-3-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(pyridin-3-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(pyridin-3-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide is O=C(NOCc1cccnc1)[C@@H]1c2ccccc2C(=O)N([C@H]2CCCC[C@@H]2O)[C@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(pyridin-3-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is OQXDHKMJRIWGAP-SSUZURRFSA-N. The full InChI is InChI=1S/C28H27Cl2N3O4/c29-18-11-12-21(22(30)14-18)26-25(27(35)32-37-16-17-6-5-13-31-15-17)19-7-1-2-8-20(19)28(36)33(26)23-9-3-4-10-24(23)34/h1-2,5-8,11-15,23-26,34H,3-4,9-10,16H2,(H,32,35)/t23-,24-,25+,26-/m0/s1.

What are the key properties of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(pyridin-3-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(pyridin-3-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 540.45 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(pyridin-3-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 59478279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).