2-[(2R)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one

C21H25N5O2 — CID 95553313

IUPAC2-[(2R)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one
SMILESCC[C@H](C(=O)N1CCc2c(ncnc2N(C)C)C1)N1Cc2ccccc2C1=O
InChIInChI=1S/C21H25N5O2/c1-4-18(26-11-14-7-5-6-8-15(14)20(26)27)21(28)25-10-9-16-17(12-25)22-13-23-19(16)24(2)3/h5-8,13,18H,4,9-12H2,1-3H3/t18-/m1/s1
InChIKeyLEDCEYWRWUFXKN-GOSISDBHSA-N
MW379.46 g/mol
LogP1.86
Rot. Bonds4

About 2-[(2R)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one

2-[(2R)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one (PubChem CID 95553313) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[(2R)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2R)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one
PubChem CID95553313
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name2-[(2R)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one
SMILESCC[C@H](C(=O)N1CCc2c(ncnc2N(C)C)C1)N1Cc2ccccc2C1=O
InChIInChI=1S/C21H25N5O2/c1-4-18(26-11-14-7-5-6-8-15(14)20(26)27)21(28)25-10-9-16-17(12-25)22-13-23-19(16)24(2)3/h5-8,13,18H,4,9-12H2,1-3H3/t18-/m1/s1
InChIKeyLEDCEYWRWUFXKN-GOSISDBHSA-N
XLogP1.86
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(2R)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one with MolForge

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Related Compounds

5-[(2S)-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 95121856
1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one
CID 56917026
2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 3711420
1-[4-(dimethylamino)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxybutan-1-one
CID 56862725
(2S)-1-[4-(dimethylamino)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxybutan-1-one
CID 95403118
3H-benzo[e]indol-2-yl-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 56870481
2-[(2R)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 40542427
(2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 54278547
1-[4-(dimethylamino)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxybutan-1-one
CID 56884983
(2R)-1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-morpholin-4-ylbutan-1-one
CID 95559807
2-[(2R)-1-oxo-3-phenyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]-3H-isoindol-1-one
CID 92688562
4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N,N-dipropylpentanamide
CID 20905724

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(2R)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one (CID 95553313) is 2-[(2R)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2R)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(2R)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one is CC[C@H](C(=O)N1CCc2c(ncnc2N(C)C)C1)N1Cc2ccccc2C1=O.
What is the InChIKey of 2-[(2R)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one?
The InChIKey is LEDCEYWRWUFXKN-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-4-18(26-11-14-7-5-6-8-15(14)20(26)27)21(28)25-10-9-16-17(12-25)22-13-23-19(16)24(2)3/h5-8,13,18H,4,9-12H2,1-3H3/t18-/m1/s1.
What are the key properties of 2-[(2R)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one?
2-[(2R)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one has a molecular weight of 379.46 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 95553313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).