3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[(6-methyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one

C25H28N4O2 — CID 130229886

IUPAC3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[(6-methyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one
SMILESCc1ccc(Cc2cc3c(c4ncccc24)N(C)CN([C@H]2CCCC[C@@H]2O)C3=O)cn1
InChIInChI=1S/C25H28N4O2/c1-16-9-10-17(14-27-16)12-18-13-20-24(23-19(18)6-5-11-26-23)28(2)15-29(25(20)31)21-7-3-4-8-22(21)30/h5-6,9-11,13-14,21-22,30H,3-4,7-8,12,15H2,1-2H3/t21-,22-/m0/s1
InChIKeyNWPIYASCYHDHKY-VXKWHMMOSA-N
MW416.53 g/mol
LogP3.68
Rot. Bonds3

About 3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[(6-methyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one

3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[(6-methyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one (PubChem CID 130229886) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[(6-methyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[(6-methyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one
PubChem CID130229886
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[(6-methyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one
SMILESCc1ccc(Cc2cc3c(c4ncccc24)N(C)CN([C@H]2CCCC[C@@H]2O)C3=O)cn1
InChIInChI=1S/C25H28N4O2/c1-16-9-10-17(14-27-16)12-18-13-20-24(23-19(18)6-5-11-26-23)28(2)15-29(25(20)31)21-7-3-4-8-22(21)30/h5-6,9-11,13-14,21-22,30H,3-4,7-8,12,15H2,1-2H3/t21-,22-/m0/s1
InChIKeyNWPIYASCYHDHKY-VXKWHMMOSA-N
XLogP3.68
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1S,2S)-2-hydroxycycloheptyl]-1-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one
CID 130229773
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-prop-2-enyl-2H-benzo[h]quinazolin-4-one;bis(3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-propyl-2H-benzo[h]quinazolin-4-one)
CID 159851293
3-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[f]phthalazin-4-one
CID 130441259
5-[(6-chloro-3-pyridinyl)methyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9-(2-hydroxyethyl)-9H-pyrrolo[3,4-h]quinolin-7-one
CID 54763442
2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one
CID 56643986
5-[(6-ethenyl-3-pyridinyl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one
CID 176646643
6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1-methyl-3-(oxan-4-yl)-2H-benzo[h]quinazolin-4-one
CID 123842800
8-[(1S,2S)-2-hydroxycyclohexyl]-5-(piperidin-1-ylmethyl)-9H-pyrrolo[3,4-h]quinolin-7-one
CID 71468740
5-[(6-cyclopropyl-3-pyridinyl)methyl]-8-[(1S,2S)-2-nitrosocyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one
CID 87519914
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
CID 46208389
6-[[2-(difluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one
CID 56953334
trans-(1R,2R)-2-[6-[(6-methyl-3-pyridinyl)methyl]-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol
CID 90718783

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[(6-methyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one?
The IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[(6-methyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one (CID 130229886) is 3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[(6-methyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one.
What is the SMILES notation for 3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[(6-methyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one?
The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[(6-methyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one is Cc1ccc(Cc2cc3c(c4ncccc24)N(C)CN([C@H]2CCCC[C@@H]2O)C3=O)cn1.
What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[(6-methyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one?
The InChIKey is NWPIYASCYHDHKY-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-16-9-10-17(14-27-16)12-18-13-20-24(23-19(18)6-5-11-26-23)28(2)15-29(25(20)31)21-7-3-4-8-22(21)30/h5-6,9-11,13-14,21-22,30H,3-4,7-8,12,15H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[(6-methyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one?
3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[(6-methyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one has a molecular weight of 416.53 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[(6-methyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one is sourced from PubChem (CID 130229886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).