(3S)-N-methyl-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H22N4O3 — CID 136813074

IUPAC(3S)-N-methyl-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H22N4O3/c1-23-22(29)18-12-14-6-2-3-7-15(14)13-26(18)20(27)11-10-19-24-17-9-5-4-8-16(17)21(28)25-19/h2-9,18H,10-13H2,1H3,(H,23,29)(H,24,25,28)/t18-/m0/s1
InChIKeySCLYJZYHEHNLIJ-SFHVURJKSA-N
MW390.44 g/mol
LogP1.56
Rot. Bonds4

About (3S)-N-methyl-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-methyl-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 136813074) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is (3S)-N-methyl-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-methyl-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID136813074
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name(3S)-N-methyl-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H22N4O3/c1-23-22(29)18-12-14-6-2-3-7-15(14)13-26(18)20(27)11-10-19-24-17-9-5-4-8-16(17)21(28)25-19/h2-9,18H,10-13H2,1H3,(H,23,29)(H,24,25,28)/t18-/m0/s1
InChIKeySCLYJZYHEHNLIJ-SFHVURJKSA-N
XLogP1.56
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-2-[3-(1H-indol-5-yl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 138002348
2-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
CID 137303622
2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
CID 135659956
2-[3-(7-methylsulfanyl-1,4-diazepan-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
CID 142398190
tert-butyl (3R)-3-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazine-1-carboxylate
CID 137291097
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135554900
N-(2,3-dihydro-1H-inden-1-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135886882
(2S)-1-acetyl-4-[3-(1H-benzimidazol-2-yl)propanoyl]-N-methylpiperazine-2-carboxamide
CID 125008235
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135816991
2-[4-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136545155
2-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 137309600
(2,6-dimethylphenyl) 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135809791

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-methyl-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 136813074) is (3S)-N-methyl-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-methyl-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-methyl-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of (3S)-N-methyl-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is SCLYJZYHEHNLIJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-23-22(29)18-12-14-6-2-3-7-15(14)13-26(18)20(27)11-10-19-24-17-9-5-4-8-16(17)21(28)25-19/h2-9,18H,10-13H2,1H3,(H,23,29)(H,24,25,28)/t18-/m0/s1.
What are the key properties of (3S)-N-methyl-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-methyl-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 136813074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).