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

C26H29N5O2 — CID 130407647

IUPAC3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one
SMILESCc1c(Cc2ccc(-c3cnn(C)c3)nc2)cc2c(=O)n([C@H]3CCCC[C@@H]3O)cnc2c1C
InChIInChI=1S/C26H29N5O2/c1-16-17(2)25-21(26(33)31(15-28-25)23-6-4-5-7-24(23)32)11-19(16)10-18-8-9-22(27-12-18)20-13-29-30(3)14-20/h8-9,11-15,23-24,32H,4-7,10H2,1-3H3/t23-,24-/m0/s1
InChIKeyZHJCNZSTSMXEPK-ZEQRLZLVSA-N
MW443.55 g/mol
LogP3.88
Rot. Bonds4

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

3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one (PubChem CID 130407647) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one
PubChem CID130407647
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one
SMILESCc1c(Cc2ccc(-c3cnn(C)c3)nc2)cc2c(=O)n([C@H]3CCCC[C@@H]3O)cnc2c1C
InChIInChI=1S/C26H29N5O2/c1-16-17(2)25-21(26(33)31(15-28-25)23-6-4-5-7-24(23)32)11-19(16)10-18-8-9-22(27-12-18)20-13-29-30(3)14-20/h8-9,11-15,23-24,32H,4-7,10H2,1-3H3/t23-,24-/m0/s1
InChIKeyZHJCNZSTSMXEPK-ZEQRLZLVSA-N
XLogP3.88
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

Mk-7622
CID 46207733
Benzoquinazolinone 12
CID 46196414
N-[(1S,2S)-2-hydroxycyclohexyl]-5-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 118663151
3-[(1S,2S)-2-hydroxycyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one
CID 46208858
1-Fluoro-N-((1S,2S)-2-hydroxycyclohexyl)-4-((6-(1-methyl-1H-pyrazol-4-yl) pyridin-3-yl)methyl)-2-naphthamide
CID 122668765
US9567339, Example M.1.2
CID 86762990
US9567339, Example K.1.1
CID 86763128
2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-N,N,7,8-tetramethylquinoline-4-carboxamide
CID 31224312
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one
CID 137636392
3-[(1S,2S)-2-hydroxycyclohexyl]-7-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one
CID 137640298
(E)-but-2-enedioic acid;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
CID 145974703
2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 162662425

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one?
The IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one (CID 130407647) is 3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one.
What is the SMILES notation for 3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one?
The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one is Cc1c(Cc2ccc(-c3cnn(C)c3)nc2)cc2c(=O)n([C@H]3CCCC[C@@H]3O)cnc2c1C.
What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one?
The InChIKey is ZHJCNZSTSMXEPK-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-16-17(2)25-21(26(33)31(15-28-25)23-6-4-5-7-24(23)32)11-19(16)10-18-8-9-22(27-12-18)20-13-29-30(3)14-20/h8-9,11-15,23-24,32H,4-7,10H2,1-3H3/t23-,24-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one?
3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one has a molecular weight of 443.55 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one is sourced from PubChem (CID 130407647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).