1-[4-[(3S)-3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]pyrrolidin-1-yl]-4-oxobutyl]pyridin-2-one

C22H29N5O2 — CID 146076803

IUPAC1-[4-[(3S)-3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]pyrrolidin-1-yl]-4-oxobutyl]pyridin-2-one
SMILESCc1nc2c(c(N[C@H]3CCN(C(=O)CCCn4ccccc4=O)C3)n1)CCCC2
InChIInChI=1S/C22H29N5O2/c1-16-23-19-8-3-2-7-18(19)22(24-16)25-17-11-14-27(15-17)21(29)10-6-13-26-12-5-4-9-20(26)28/h4-5,9,12,17H,2-3,6-8,10-11,13-15H2,1H3,(H,23,24,25)/t17-/m0/s1
InChIKeySOEHVKMAUPUHPZ-KRWDZBQOSA-N
MW395.51 g/mol
LogP2.32
Rot. Bonds6

About 1-[4-[(3S)-3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]pyrrolidin-1-yl]-4-oxobutyl]pyridin-2-one

1-[4-[(3S)-3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]pyrrolidin-1-yl]-4-oxobutyl]pyridin-2-one (PubChem CID 146076803) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-[4-[(3S)-3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]pyrrolidin-1-yl]-4-oxobutyl]pyridin-2-one.

Molecular Properties

Compound Name1-[4-[(3S)-3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]pyrrolidin-1-yl]-4-oxobutyl]pyridin-2-one
PubChem CID146076803
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name1-[4-[(3S)-3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]pyrrolidin-1-yl]-4-oxobutyl]pyridin-2-one
SMILESCc1nc2c(c(N[C@H]3CCN(C(=O)CCCn4ccccc4=O)C3)n1)CCCC2
InChIInChI=1S/C22H29N5O2/c1-16-23-19-8-3-2-7-18(19)22(24-16)25-17-11-14-27(15-17)21(29)10-6-13-26-12-5-4-9-20(26)28/h4-5,9,12,17H,2-3,6-8,10-11,13-15H2,1H3,(H,23,24,25)/t17-/m0/s1
InChIKeySOEHVKMAUPUHPZ-KRWDZBQOSA-N
XLogP2.32
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(3S)-3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]pyrrolidin-1-yl]-4-oxobutyl]pyridin-2-one with MolForge

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Related Compounds

cyclopentyl-[3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]pyrrolidin-1-yl]methanone
CID 133472550
1-[3-[(3R)-3-(2-methylphenyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 96580971
3-methoxy-1-[4-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one
CID 133377520
1-[3-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 95777816
1-[3-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 71926835
1-[3-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 96514400
3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 133460892
4-[[1-[3-(2-oxo-1-pyridinyl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 70720465
N-cyclopropyl-2-[4-[3-(2-oxo-1-pyridinyl)propanoyl]piperazin-1-yl]propanamide
CID 86979582
1-[3-(3-benzoylpiperidin-1-yl)-3-oxopropyl]pyridin-2-one
CID 70747255
(4aS,8aS)-6-[3-(2-oxo-1-pyridinyl)propanoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110147167
1-[3-[4-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 139000061

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]pyrrolidin-1-yl]-4-oxobutyl]pyridin-2-one?
The IUPAC name of 1-[4-[(3S)-3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]pyrrolidin-1-yl]-4-oxobutyl]pyridin-2-one (CID 146076803) is 1-[4-[(3S)-3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]pyrrolidin-1-yl]-4-oxobutyl]pyridin-2-one.
What is the SMILES notation for 1-[4-[(3S)-3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]pyrrolidin-1-yl]-4-oxobutyl]pyridin-2-one?
The canonical SMILES for 1-[4-[(3S)-3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]pyrrolidin-1-yl]-4-oxobutyl]pyridin-2-one is Cc1nc2c(c(N[C@H]3CCN(C(=O)CCCn4ccccc4=O)C3)n1)CCCC2.
What is the InChIKey of 1-[4-[(3S)-3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]pyrrolidin-1-yl]-4-oxobutyl]pyridin-2-one?
The InChIKey is SOEHVKMAUPUHPZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-16-23-19-8-3-2-7-18(19)22(24-16)25-17-11-14-27(15-17)21(29)10-6-13-26-12-5-4-9-20(26)28/h4-5,9,12,17H,2-3,6-8,10-11,13-15H2,1H3,(H,23,24,25)/t17-/m0/s1.
What are the key properties of 1-[4-[(3S)-3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]pyrrolidin-1-yl]-4-oxobutyl]pyridin-2-one?
1-[4-[(3S)-3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]pyrrolidin-1-yl]-4-oxobutyl]pyridin-2-one has a molecular weight of 395.51 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]pyrrolidin-1-yl]-4-oxobutyl]pyridin-2-one is sourced from PubChem (CID 146076803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).