N-[2-(2-hydroxypentanoyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-yl]-2-(isoquinolin-7-ylamino)pyridine-3-carboxamide

C31H33N5O3 — CID 143174470

IUPACN-[2-(2-hydroxypentanoyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-yl]-2-(isoquinolin-7-ylamino)pyridine-3-carboxamide
SMILESCCCC(O)C(=O)N1Cc2cc(NC(=O)c3cccnc3Nc3ccc4ccncc4c3)ccc2C(C)(C)C1
InChIInChI=1S/C31H33N5O3/c1-4-6-27(37)30(39)36-18-22-16-24(10-11-26(22)31(2,3)19-36)35-29(38)25-7-5-13-33-28(25)34-23-9-8-20-12-14-32-17-21(20)15-23/h5,7-17,27,37H,4,6,18-19H2,1-3H3,(H,33,34)(H,35,38)
InChIKeyVBYSZVBYACHATG-UHFFFAOYSA-N
MW523.64 g/mol
LogP5.41
Rot. Bonds7

About N-[2-(2-hydroxypentanoyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-yl]-2-(isoquinolin-7-ylamino)pyridine-3-carboxamide

N-[2-(2-hydroxypentanoyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-yl]-2-(isoquinolin-7-ylamino)pyridine-3-carboxamide (PubChem CID 143174470) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[2-(2-hydroxypentanoyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-yl]-2-(isoquinolin-7-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-hydroxypentanoyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-yl]-2-(isoquinolin-7-ylamino)pyridine-3-carboxamide
PubChem CID143174470
Molecular FormulaC31H33N5O3
Molecular Weight523.64 g/mol
Exact Mass523.26
IUPAC NameN-[2-(2-hydroxypentanoyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-yl]-2-(isoquinolin-7-ylamino)pyridine-3-carboxamide
SMILESCCCC(O)C(=O)N1Cc2cc(NC(=O)c3cccnc3Nc3ccc4ccncc4c3)ccc2C(C)(C)C1
InChIInChI=1S/C31H33N5O3/c1-4-6-27(37)30(39)36-18-22-16-24(10-11-26(22)31(2,3)19-36)35-29(38)25-7-5-13-33-28(25)34-23-9-8-20-12-14-32-17-21(20)15-23/h5,7-17,27,37H,4,6,18-19H2,1-3H3,(H,33,34)(H,35,38)
InChIKeyVBYSZVBYACHATG-UHFFFAOYSA-N
XLogP5.41
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

prop-1-en-2-yl N-[2-[7-[[2-(isoquinolin-7-ylamino)pyridine-3-carbonyl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-2-oxoethyl]carbamate
CID 89199496
N-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2-(isoquinolin-6-ylamino)pyridine-3-carboxamide
CID 11682965
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(isoquinolin-7-ylamino)pyridine-3-carboxamide
CID 11640796
N-(5,5-dimethyl-7-oxo-1,4,6,8-tetrahydro-1,8-naphthyridin-4-yl)-2-(isoquinolin-7-ylamino)pyridine-3-carboxamide
CID 11503083
N-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide
CID 68854281
N-[1-[(1R)-1-hydroxyethyl]-3,3-dimethyl-2H-indol-6-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 143447605
N-(5,5-dimethyl-7-oxo-6,8-dihydro-1,8-naphthyridin-2-yl)-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide
CID 10387796
N-naphthalen-2-yl-2-(propan-2-ylamino)pyridine-3-carboxamide
CID 84574296
N-[3,3-dimethyl-1-(pyrrolidin-1-ylmethyl)-2H-indol-6-yl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 10456774
N-[1-[4-[hydroxy(dimethyl)silyl]butanoyl]-3,3-dimethyl-2H-indol-6-yl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 149238261
N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylamino]pyridine-3-carboxamide
CID 22498869
N-(3,4-dichlorophenyl)-2-(4-methoxyanilino)pyridine-3-carboxamide
CID 23632726

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxypentanoyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-yl]-2-(isoquinolin-7-ylamino)pyridine-3-carboxamide?
The IUPAC name of N-[2-(2-hydroxypentanoyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-yl]-2-(isoquinolin-7-ylamino)pyridine-3-carboxamide (CID 143174470) is N-[2-(2-hydroxypentanoyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-yl]-2-(isoquinolin-7-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(2-hydroxypentanoyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-yl]-2-(isoquinolin-7-ylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[2-(2-hydroxypentanoyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-yl]-2-(isoquinolin-7-ylamino)pyridine-3-carboxamide is CCCC(O)C(=O)N1Cc2cc(NC(=O)c3cccnc3Nc3ccc4ccncc4c3)ccc2C(C)(C)C1.
What is the InChIKey of N-[2-(2-hydroxypentanoyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-yl]-2-(isoquinolin-7-ylamino)pyridine-3-carboxamide?
The InChIKey is VBYSZVBYACHATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-4-6-27(37)30(39)36-18-22-16-24(10-11-26(22)31(2,3)19-36)35-29(38)25-7-5-13-33-28(25)34-23-9-8-20-12-14-32-17-21(20)15-23/h5,7-17,27,37H,4,6,18-19H2,1-3H3,(H,33,34)(H,35,38).
What are the key properties of N-[2-(2-hydroxypentanoyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-yl]-2-(isoquinolin-7-ylamino)pyridine-3-carboxamide?
N-[2-(2-hydroxypentanoyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-yl]-2-(isoquinolin-7-ylamino)pyridine-3-carboxamide has a molecular weight of 523.64 g/mol, XLogP of 5.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxypentanoyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-yl]-2-(isoquinolin-7-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 143174470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).