(10aR)-2,10a-dimethyl-7-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-5,6,6a,8,9,10-hexahydro-3H-pyrido[2,3-h]quinazolin-4-one

C22H31N5O2 — CID 136816064

IUPAC(10aR)-2,10a-dimethyl-7-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-5,6,6a,8,9,10-hexahydro-3H-pyrido[2,3-h]quinazolin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCC1N(C(=O)CCc3c(C)nn(C)c3C)CCC[C@@]21C
InChIInChI=1S/C22H31N5O2/c1-13-16(14(2)26(5)25-13)8-10-19(28)27-12-6-11-22(4)18(27)9-7-17-20(22)23-15(3)24-21(17)29/h18H,6-12H2,1-5H3,(H,23,24,29)/t18?,22-/m1/s1
InChIKeyDHRYZSIUUOPVRM-LMNIDFBRSA-N
MW397.52 g/mol
LogP2.26
Rot. Bonds3

About (10aR)-2,10a-dimethyl-7-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-5,6,6a,8,9,10-hexahydro-3H-pyrido[2,3-h]quinazolin-4-one

(10aR)-2,10a-dimethyl-7-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-5,6,6a,8,9,10-hexahydro-3H-pyrido[2,3-h]quinazolin-4-one (PubChem CID 136816064) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is (10aR)-2,10a-dimethyl-7-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-5,6,6a,8,9,10-hexahydro-3H-pyrido[2,3-h]quinazolin-4-one.

Molecular Properties

Compound Name(10aR)-2,10a-dimethyl-7-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-5,6,6a,8,9,10-hexahydro-3H-pyrido[2,3-h]quinazolin-4-one
PubChem CID136816064
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name(10aR)-2,10a-dimethyl-7-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-5,6,6a,8,9,10-hexahydro-3H-pyrido[2,3-h]quinazolin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCC1N(C(=O)CCc3c(C)nn(C)c3C)CCC[C@@]21C
InChIInChI=1S/C22H31N5O2/c1-13-16(14(2)26(5)25-13)8-10-19(28)27-12-6-11-22(4)18(27)9-7-17-20(22)23-15(3)24-21(17)29/h18H,6-12H2,1-5H3,(H,23,24,29)/t18?,22-/m1/s1
InChIKeyDHRYZSIUUOPVRM-LMNIDFBRSA-N
XLogP2.26
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (10aR)-2,10a-dimethyl-7-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-5,6,6a,8,9,10-hexahydro-3H-pyrido[2,3-h]quinazolin-4-one with MolForge

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Related Compounds

3-[2-[(10aR)-2,10a-dimethyl-4-oxo-5,6,6a,8,9,10-hexahydro-3H-pyrido[2,3-h]quinazolin-7-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 136816066
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 94103252
1-[(2S)-2-phenylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 30664822
1-(2-phenylpyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 42940608
1-[(2R)-2-(5-methylfuran-2-yl)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 95981062
1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 70783288
1-(4-hydroxypiperidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 43416095
1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 95603619
1-[2-(furan-2-yl)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 131897278
1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 94627552
1-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 94616521
1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 95352488

Frequently Asked Questions

What is the IUPAC name of (10aR)-2,10a-dimethyl-7-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-5,6,6a,8,9,10-hexahydro-3H-pyrido[2,3-h]quinazolin-4-one?
The IUPAC name of (10aR)-2,10a-dimethyl-7-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-5,6,6a,8,9,10-hexahydro-3H-pyrido[2,3-h]quinazolin-4-one (CID 136816064) is (10aR)-2,10a-dimethyl-7-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-5,6,6a,8,9,10-hexahydro-3H-pyrido[2,3-h]quinazolin-4-one.
What is the SMILES notation for (10aR)-2,10a-dimethyl-7-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-5,6,6a,8,9,10-hexahydro-3H-pyrido[2,3-h]quinazolin-4-one?
The canonical SMILES for (10aR)-2,10a-dimethyl-7-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-5,6,6a,8,9,10-hexahydro-3H-pyrido[2,3-h]quinazolin-4-one is Cc1nc2c(c(=O)[nH]1)CCC1N(C(=O)CCc3c(C)nn(C)c3C)CCC[C@@]21C.
What is the InChIKey of (10aR)-2,10a-dimethyl-7-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-5,6,6a,8,9,10-hexahydro-3H-pyrido[2,3-h]quinazolin-4-one?
The InChIKey is DHRYZSIUUOPVRM-LMNIDFBRSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-13-16(14(2)26(5)25-13)8-10-19(28)27-12-6-11-22(4)18(27)9-7-17-20(22)23-15(3)24-21(17)29/h18H,6-12H2,1-5H3,(H,23,24,29)/t18?,22-/m1/s1.
What are the key properties of (10aR)-2,10a-dimethyl-7-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-5,6,6a,8,9,10-hexahydro-3H-pyrido[2,3-h]quinazolin-4-one?
(10aR)-2,10a-dimethyl-7-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-5,6,6a,8,9,10-hexahydro-3H-pyrido[2,3-h]quinazolin-4-one has a molecular weight of 397.52 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-2,10a-dimethyl-7-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-5,6,6a,8,9,10-hexahydro-3H-pyrido[2,3-h]quinazolin-4-one is sourced from PubChem (CID 136816064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).