3-[(1S,2S)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]quinazolin-4-one

C27H28N4O2 — CID 135309428

IUPAC3-[(1S,2S)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]quinazolin-4-one
SMILESCc1cc(-c2ccc(Cc3cc4c(=O)n([C@H]5CCC[C@@H]5O)cnc4c(C)c3C)cn2)ccn1
InChIInChI=1S/C27H28N4O2/c1-16-11-20(9-10-28-16)23-8-7-19(14-29-23)12-21-13-22-26(18(3)17(21)2)30-15-31(27(22)33)24-5-4-6-25(24)32/h7-11,13-15,24-25,32H,4-6,12H2,1-3H3/t24-,25-/m0/s1
InChIKeyWYDOIFIPICKWNG-DQEYMECFSA-N
MW440.55 g/mol
LogP4.46
Rot. Bonds4

About 3-[(1S,2S)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]quinazolin-4-one

3-[(1S,2S)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]quinazolin-4-one (PubChem CID 135309428) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]quinazolin-4-one
PubChem CID135309428
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name3-[(1S,2S)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]quinazolin-4-one
SMILESCc1cc(-c2ccc(Cc3cc4c(=O)n([C@H]5CCC[C@@H]5O)cnc4c(C)c3C)cn2)ccn1
InChIInChI=1S/C27H28N4O2/c1-16-11-20(9-10-28-16)23-8-7-19(14-29-23)12-21-13-22-26(18(3)17(21)2)30-15-31(27(22)33)24-5-4-6-25(24)32/h7-11,13-15,24-25,32H,4-6,12H2,1-3H3/t24-,25-/m0/s1
InChIKeyWYDOIFIPICKWNG-DQEYMECFSA-N
XLogP4.46
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(1S,2S)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one
CID 135309316
3-[(1R,2R)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]quinazolin-4-one
CID 135309306
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one
CID 53259786
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-7,8-dimethylquinazolin-4-one
CID 135309376
3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]quinazolin-4-one
CID 135309424
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
CID 46208389
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-7,8,9,10-tetrahydrobenzo[h]quinazolin-4-one
CID 130407343
3-[(1S,2S)-2-hydroxycyclopentyl]-8-methoxy-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]quinazolin-4-one
CID 135309440
3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]quinazolin-4-one
CID 135309293
8-(dimethylamino)-3-(2-hydroxycyclohexyl)-6-[(4-hydroxyphenyl)methyl]-7-methylquinazolin-4-one
CID 123852886
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-[1-(2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
CID 46208262
4-fluoro-2-[[3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzonitrile
CID 135309407

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]quinazolin-4-one?
The IUPAC name of 3-[(1S,2S)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]quinazolin-4-one (CID 135309428) is 3-[(1S,2S)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]quinazolin-4-one.
What is the SMILES notation for 3-[(1S,2S)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]quinazolin-4-one?
The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]quinazolin-4-one is Cc1cc(-c2ccc(Cc3cc4c(=O)n([C@H]5CCC[C@@H]5O)cnc4c(C)c3C)cn2)ccn1.
What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]quinazolin-4-one?
The InChIKey is WYDOIFIPICKWNG-DQEYMECFSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-16-11-20(9-10-28-16)23-8-7-19(14-29-23)12-21-13-22-26(18(3)17(21)2)30-15-31(27(22)33)24-5-4-6-25(24)32/h7-11,13-15,24-25,32H,4-6,12H2,1-3H3/t24-,25-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]quinazolin-4-one?
3-[(1S,2S)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]quinazolin-4-one has a molecular weight of 440.55 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]quinazolin-4-one is sourced from PubChem (CID 135309428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).