8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one

C30H24N6O2 — CID 71232799

IUPAC8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@H](Nc1ncnc2cccnc12)c1cc2cccc(-c3ccc(=O)n(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H24N6O2/c1-19(34-29-28-24(32-18-33-29)12-7-15-31-28)25-16-20-8-6-11-23(21-13-14-26(37)35(2)17-21)27(20)30(38)36(25)22-9-4-3-5-10-22/h3-19H,1-2H3,(H,32,33,34)/t19-/m0/s1
InChIKeyWDYDSZZBZGTFEP-IBGZPJMESA-N
MW500.56 g/mol
LogP4.87
Rot. Bonds5

About 8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one

8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one (PubChem CID 71232799) has the molecular formula C30H24N6O2 and a molecular weight of 500.56 g/mol. Its IUPAC name is 8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
PubChem CID71232799
Molecular FormulaC30H24N6O2
Molecular Weight500.56 g/mol
Exact Mass500.20
IUPAC Name8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@H](Nc1ncnc2cccnc12)c1cc2cccc(-c3ccc(=O)n(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H24N6O2/c1-19(34-29-28-24(32-18-33-29)12-7-15-31-28)25-16-20-8-6-11-23(21-13-14-26(37)35(2)17-21)27(20)30(38)36(25)22-9-4-3-5-10-22/h3-19H,1-2H3,(H,32,33,34)/t19-/m0/s1
InChIKeyWDYDSZZBZGTFEP-IBGZPJMESA-N
XLogP4.87
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(1S)-1-[[5-(ethylideneamino)-6-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one
CID 144514913
3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-quinolin-3-ylisoquinolin-1-one
CID 71242391
2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 71232701
2-phenyl-8-pyridin-4-yl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78043962
3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one
CID 78043144
3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one
CID 78043105
3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 78043045
8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78044005
8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(2R)-1-pyrido[3,2-d]pyrimidin-4-ylpropan-2-yl]isoquinolin-1-one
CID 152976896
3-[(1R)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 54673397
8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615563
8-chloro-3-[(1S)-1-[(9-methylpurin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 70351065

Frequently Asked Questions

What is the IUPAC name of 8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one (CID 71232799) is 8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one is C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(-c3ccc(=O)n(C)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is WDYDSZZBZGTFEP-IBGZPJMESA-N. The full InChI is InChI=1S/C30H24N6O2/c1-19(34-29-28-24(32-18-33-29)12-7-15-31-28)25-16-20-8-6-11-23(21-13-14-26(37)35(2)17-21)27(20)30(38)36(25)22-9-4-3-5-10-22/h3-19H,1-2H3,(H,32,33,34)/t19-/m0/s1.
What are the key properties of 8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 500.56 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 71232799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).