3-(2-hydroxycyclohexyl)-6-[[2-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one

C25H25N3O3 — CID 122447289

IUPAC3-(2-hydroxycyclohexyl)-6-[[2-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
SMILESO=c1c2cc(Cc3cccnc3CO)c3ccccc3c2ncn1C1CCCCC1O
InChIInChI=1S/C25H25N3O3/c29-14-21-16(6-5-11-26-21)12-17-13-20-24(19-8-2-1-7-18(17)19)27-15-28(25(20)31)22-9-3-4-10-23(22)30/h1-2,5-8,11,13,15,22-23,29-30H,3-4,9-10,12,14H2
InChIKeyDZYVOLRKSCBIMB-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.50
Rot. Bonds4

About 3-(2-hydroxycyclohexyl)-6-[[2-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one

3-(2-hydroxycyclohexyl)-6-[[2-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one (PubChem CID 122447289) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-(2-hydroxycyclohexyl)-6-[[2-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-hydroxycyclohexyl)-6-[[2-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
PubChem CID122447289
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name3-(2-hydroxycyclohexyl)-6-[[2-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
SMILESO=c1c2cc(Cc3cccnc3CO)c3ccccc3c2ncn1C1CCCCC1O
InChIInChI=1S/C25H25N3O3/c29-14-21-16(6-5-11-26-21)12-17-13-20-24(19-8-2-1-7-18(17)19)27-15-28(25(20)31)22-9-3-4-10-23(22)30/h1-2,5-8,11,13,15,22-23,29-30H,3-4,9-10,12,14H2
InChIKeyDZYVOLRKSCBIMB-UHFFFAOYSA-N
XLogP3.50
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-(2-hydroxycyclohexyl)-6-[[2-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
CID 46208126
6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[2,3-h]quinazolin-4-one
CID 53260770
6-[(6-acetyl-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
CID 46208745
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-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;iodomethane
CID 160570799
3-[(1S,2S)-2-methylcyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one
CID 157394343
6-[[4-(2-chloropyrimidin-5-yl)phenyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,2-h]quinazolin-4-one
CID 53260435
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-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one
CID 53260119
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-[1-(2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
CID 46208262
6-[(6-chloro-3-pyridinyl)methyl]-3-(2-hydroxycyclohexyl)pyrido[3,4-h]quinazolin-4-one
CID 75995416
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxypyrazin-2-yl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one
CID 53259625

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxycyclohexyl)-6-[[2-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one?
The IUPAC name of 3-(2-hydroxycyclohexyl)-6-[[2-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one (CID 122447289) is 3-(2-hydroxycyclohexyl)-6-[[2-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one.
What is the SMILES notation for 3-(2-hydroxycyclohexyl)-6-[[2-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one?
The canonical SMILES for 3-(2-hydroxycyclohexyl)-6-[[2-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one is O=c1c2cc(Cc3cccnc3CO)c3ccccc3c2ncn1C1CCCCC1O.
What is the InChIKey of 3-(2-hydroxycyclohexyl)-6-[[2-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one?
The InChIKey is DZYVOLRKSCBIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c29-14-21-16(6-5-11-26-21)12-17-13-20-24(19-8-2-1-7-18(17)19)27-15-28(25(20)31)22-9-3-4-10-23(22)30/h1-2,5-8,11,13,15,22-23,29-30H,3-4,9-10,12,14H2.
What are the key properties of 3-(2-hydroxycyclohexyl)-6-[[2-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one?
3-(2-hydroxycyclohexyl)-6-[[2-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one has a molecular weight of 415.49 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxycyclohexyl)-6-[[2-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one is sourced from PubChem (CID 122447289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).