(3R)-6-(3-chlorophenoxy)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[(2S)-2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

About (3R)-6-(3-chlorophenoxy)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[(2S)-2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-6-(3-chlorophenoxy)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[(2S)-2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 25129915) has the molecular formula C37H40ClFN4O6S and a molecular weight of 723.27 g/mol. Its IUPAC name is (3R)-6-(3-chlorophenoxy)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[(2S)-2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name	(3R)-6-(3-chlorophenoxy)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[(2S)-2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID	25129915
Molecular Formula	C37H40ClFN4O6S
Molecular Weight	723.27 g/mol
Exact Mass	722.23
IUPAC Name	(3R)-6-(3-chlorophenoxy)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[(2S)-2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILES	C=C[C@@H]1CC1(NC(=O)[C@H]1Cc2cc(Oc3cccc(Cl)c3)ccc2CN1C(=O)[C@@H](Nc1ccc(F)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChI	InChI=1S/C37H40ClFN4O6S/c1-5-24-20-37(24,35(46)42-50(47,48)30-15-16-30)41-33(44)31-18-23-17-29(49-28-8-6-7-25(38)19-28)14-9-22(23)21-43(31)34(45)32(36(2,3)4)40-27-12-10-26(39)11-13-27/h5-14,17,19,24,30-32,40H,1,15-16,18,20-21H2,2-4H3,(H,41,44)(H,42,46)/t24-,31-,32-,37?/m1/s1
InChIKey	YGONZDSIMLRXKD-WABJDDHESA-N
XLogP	5.72
TPSA	133.91 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.27
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R)-6-(3-chlorophenoxy)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[(2S)-2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3R)-6-(3-chlorophenoxy)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[(2S)-2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 25129915) is (3R)-6-(3-chlorophenoxy)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[(2S)-2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3R)-6-(3-chlorophenoxy)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[(2S)-2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3R)-6-(3-chlorophenoxy)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[(2S)-2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is C=C[C@@H]1CC1(NC(=O)[C@H]1Cc2cc(Oc3cccc(Cl)c3)ccc2CN1C(=O)[C@@H](Nc1ccc(F)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R)-6-(3-chlorophenoxy)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[(2S)-2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is YGONZDSIMLRXKD-WABJDDHESA-N. The full InChI is InChI=1S/C37H40ClFN4O6S/c1-5-24-20-37(24,35(46)42-50(47,48)30-15-16-30)41-33(44)31-18-23-17-29(49-28-8-6-7-25(38)19-28)14-9-22(23)21-43(31)34(45)32(36(2,3)4)40-27-12-10-26(39)11-13-27/h5-14,17,19,24,30-32,40H,1,15-16,18,20-21H2,2-4H3,(H,41,44)(H,42,46)/t24-,31-,32-,37?/m1/s1.

What are the key properties of (3R)-6-(3-chlorophenoxy)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[(2S)-2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3R)-6-(3-chlorophenoxy)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[(2S)-2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 723.27 g/mol, XLogP of 5.72, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-(3-chlorophenoxy)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[(2S)-2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 25129915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).