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

C28H30N6O2 — CID 130229222

IUPAC3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2H-pyrido[3,2-h]quinazolin-4-one
SMILESCN1CN([C@H]2CCCC[C@@H]2O)C(=O)c2cc(Cc3ccc(-c4cnn(C)c4)nc3)c3cccnc3c21
InChIInChI=1S/C28H30N6O2/c1-32-17-34(24-7-3-4-8-25(24)35)28(36)22-13-19(21-6-5-11-29-26(21)27(22)32)12-18-9-10-23(30-14-18)20-15-31-33(2)16-20/h5-6,9-11,13-16,24-25,35H,3-4,7-8,12,17H2,1-2H3/t24-,25-/m0/s1
InChIKeyGWKMEJYUPYJDOJ-DQEYMECFSA-N
MW482.59 g/mol
LogP3.77
Rot. Bonds4

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

3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2H-pyrido[3,2-h]quinazolin-4-one (PubChem CID 130229222) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2H-pyrido[3,2-h]quinazolin-4-one.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2H-pyrido[3,2-h]quinazolin-4-one
PubChem CID130229222
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2H-pyrido[3,2-h]quinazolin-4-one
SMILESCN1CN([C@H]2CCCC[C@@H]2O)C(=O)c2cc(Cc3ccc(-c4cnn(C)c4)nc3)c3cccnc3c21
InChIInChI=1S/C28H30N6O2/c1-32-17-34(24-7-3-4-8-25(24)35)28(36)22-13-19(21-6-5-11-29-26(21)27(22)32)12-18-9-10-23(30-14-18)20-15-31-33(2)16-20/h5-6,9-11,13-16,24-25,35H,3-4,7-8,12,17H2,1-2H3/t24-,25-/m0/s1
InChIKeyGWKMEJYUPYJDOJ-DQEYMECFSA-N
XLogP3.77
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2H-pyrido[3,2-h]quinazolin-4-one?
The IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2H-pyrido[3,2-h]quinazolin-4-one (CID 130229222) is 3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[[6-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2H-pyrido[3,2-h]quinazolin-4-one?
The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2H-pyrido[3,2-h]quinazolin-4-one is CN1CN([C@H]2CCCC[C@@H]2O)C(=O)c2cc(Cc3ccc(-c4cnn(C)c4)nc3)c3cccnc3c21.
What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2H-pyrido[3,2-h]quinazolin-4-one?
The InChIKey is GWKMEJYUPYJDOJ-DQEYMECFSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-32-17-34(24-7-3-4-8-25(24)35)28(36)22-13-19(21-6-5-11-29-26(21)27(22)32)12-18-9-10-23(30-14-18)20-15-31-33(2)16-20/h5-6,9-11,13-16,24-25,35H,3-4,7-8,12,17H2,1-2H3/t24-,25-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2H-pyrido[3,2-h]quinazolin-4-one?
3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2H-pyrido[3,2-h]quinazolin-4-one has a molecular weight of 482.59 g/mol, XLogP of 3.77, 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]-1-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2H-pyrido[3,2-h]quinazolin-4-one is sourced from PubChem (CID 130229222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).