6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide

C25H27ClN4O3 — CID 169423344

About 6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide

6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide (PubChem CID 169423344) has the molecular formula C25H27ClN4O3 and a molecular weight of 466.97 g/mol. Its IUPAC name is 6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
• PubChem CID: 169423344
• Molecular Formula: C25H27ClN4O3
• Molecular Weight: 466.97 g/mol
• Exact Mass: 466.18
• IUPAC Name: 6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
• SMILES: CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)C1
• InChI: InChI=1S/C25H27ClN4O3/c1-25(2,33)17-6-4-15-10-28-11-22(20(15)8-17)29-24(32)21-13-30(14-23(31)27-3)12-16-5-7-18(26)9-19(16)21/h4-11,21,33H,12-14H2,1-3H3,(H,27,31)(H,29,32)
• InChIKey: WWGQEPAGSDMVAZ-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.97
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?

The IUPAC name of 6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide (CID 169423344) is 6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide.

What is the SMILES notation for 6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?

The canonical SMILES for 6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide is CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)C1.

What is the InChIKey of 6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?

The InChIKey is WWGQEPAGSDMVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3/c1-25(2,33)17-6-4-15-10-28-11-22(20(15)8-17)29-24(32)21-13-30(14-23(31)27-3)12-16-5-7-18(26)9-19(16)21/h4-11,21,33H,12-14H2,1-3H3,(H,27,31)(H,29,32).

What are the key properties of 6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?

6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide has a molecular weight of 466.97 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide is sourced from PubChem (CID 169423344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).