6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C25H25ClN4O4 — CID 169423341

IUPAC6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCNC(=O)CN1CC(C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C25H25ClN4O4/c1-25(2,34)15-5-4-14-10-28-11-21(18(14)8-15)29-23(32)20-12-30(13-22(31)27-3)24(33)17-7-6-16(26)9-19(17)20/h4-11,20,34H,12-13H2,1-3H3,(H,27,31)(H,29,32)
InChIKeyGJGIPCXRBGHOHX-UHFFFAOYSA-N
MW480.95 g/mol
LogP3.04
Rot. Bonds5

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

6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 169423341) has the molecular formula C25H25ClN4O4 and a molecular weight of 480.95 g/mol. Its IUPAC name is 6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID169423341
Molecular FormulaC25H25ClN4O4
Molecular Weight480.95 g/mol
Exact Mass480.16
IUPAC Name6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCNC(=O)CN1CC(C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C25H25ClN4O4/c1-25(2,34)15-5-4-14-10-28-11-21(18(14)8-15)29-23(32)20-12-30(13-22(31)27-3)24(33)17-7-6-16(26)9-19(17)20/h4-11,20,34H,12-13H2,1-3H3,(H,27,31)(H,29,32)
InChIKeyGJGIPCXRBGHOHX-UHFFFAOYSA-N
XLogP3.04
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 169423341) is 6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)c2cc(Cl)ccc2C1=O.
What is the InChIKey of 6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is GJGIPCXRBGHOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O4/c1-25(2,34)15-5-4-14-10-28-11-21(18(14)8-15)29-23(32)20-12-30(13-22(31)27-3)24(33)17-7-6-16(26)9-19(17)20/h4-11,20,34H,12-13H2,1-3H3,(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]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 480.95 g/mol, XLogP of 3.04, 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]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 169423341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).