7-(cyclopropylsulfamoyl)-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide

C27H30Cl2N4O6S — CID 59295969

About 7-(cyclopropylsulfamoyl)-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide

7-(cyclopropylsulfamoyl)-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide (PubChem CID 59295969) has the molecular formula C27H30Cl2N4O6S and a molecular weight of 609.53 g/mol. Its IUPAC name is 7-(cyclopropylsulfamoyl)-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 7-(cyclopropylsulfamoyl)-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide
• PubChem CID: 59295969
• Molecular Formula: C27H30Cl2N4O6S
• Molecular Weight: 609.53 g/mol
• Exact Mass: 608.13
• IUPAC Name: 7-(cyclopropylsulfamoyl)-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide
• SMILES: O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NC3CC3)ccc12
• InChI: InChI=1S/C27H30Cl2N4O6S/c28-24-6-3-19(11-25(24)29)39-18-7-9-33(10-8-18)15-17(34)13-30-27(36)23-14-31-26(35)22-12-20(4-5-21(22)23)40(37,38)32-16-1-2-16/h3-6,11-12,14,16-18,32,34H,1-2,7-10,13,15H2,(H,30,36)(H,31,35)/t17-/m1/s1
• InChIKey: DTYDZUZTWZDAGL-QGZVFWFLSA-N
• XLogP: 2.91
• TPSA: 140.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.53
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylsulfamoyl)-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide?

The IUPAC name of 7-(cyclopropylsulfamoyl)-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide (CID 59295969) is 7-(cyclopropylsulfamoyl)-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide.

What is the SMILES notation for 7-(cyclopropylsulfamoyl)-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide?

The canonical SMILES for 7-(cyclopropylsulfamoyl)-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide is O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NC3CC3)ccc12.

What is the InChIKey of 7-(cyclopropylsulfamoyl)-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide?

The InChIKey is DTYDZUZTWZDAGL-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H30Cl2N4O6S/c28-24-6-3-19(11-25(24)29)39-18-7-9-33(10-8-18)15-17(34)13-30-27(36)23-14-31-26(35)22-12-20(4-5-21(22)23)40(37,38)32-16-1-2-16/h3-6,11-12,14,16-18,32,34H,1-2,7-10,13,15H2,(H,30,36)(H,31,35)/t17-/m1/s1.

What are the key properties of 7-(cyclopropylsulfamoyl)-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide?

7-(cyclopropylsulfamoyl)-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide has a molecular weight of 609.53 g/mol, XLogP of 2.91, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(cyclopropylsulfamoyl)-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 59295969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).