6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1-methyl-3-(oxan-4-yl)-2H-benzo[h]quinazolin-4-one

C25H27N3O3 — CID 123842800

IUPAC6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1-methyl-3-(oxan-4-yl)-2H-benzo[h]quinazolin-4-one
SMILESCN1CN(C2CCOCC2)C(=O)c2cc(Cc3ccc(CO)nc3)c3ccccc3c21
InChIInChI=1S/C25H27N3O3/c1-27-16-28(20-8-10-31-11-9-20)25(30)23-13-18(12-17-6-7-19(15-29)26-14-17)21-4-2-3-5-22(21)24(23)27/h2-7,13-14,20,29H,8-12,15-16H2,1H3
InChIKeyQCBODZRKMVYZOC-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.35
Rot. Bonds4

About 6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1-methyl-3-(oxan-4-yl)-2H-benzo[h]quinazolin-4-one

6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1-methyl-3-(oxan-4-yl)-2H-benzo[h]quinazolin-4-one (PubChem CID 123842800) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1-methyl-3-(oxan-4-yl)-2H-benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1-methyl-3-(oxan-4-yl)-2H-benzo[h]quinazolin-4-one
PubChem CID123842800
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1-methyl-3-(oxan-4-yl)-2H-benzo[h]quinazolin-4-one
SMILESCN1CN(C2CCOCC2)C(=O)c2cc(Cc3ccc(CO)nc3)c3ccccc3c21
InChIInChI=1S/C25H27N3O3/c1-27-16-28(20-8-10-31-11-9-20)25(30)23-13-18(12-17-6-7-19(15-29)26-14-17)21-4-2-3-5-22(21)24(23)27/h2-7,13-14,20,29H,8-12,15-16H2,1H3
InChIKeyQCBODZRKMVYZOC-UHFFFAOYSA-N
XLogP3.35
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1-methyl-3-(oxan-4-yl)-2H-benzo[h]quinazolin-4-one?
The IUPAC name of 6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1-methyl-3-(oxan-4-yl)-2H-benzo[h]quinazolin-4-one (CID 123842800) is 6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1-methyl-3-(oxan-4-yl)-2H-benzo[h]quinazolin-4-one.
What is the SMILES notation for 6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1-methyl-3-(oxan-4-yl)-2H-benzo[h]quinazolin-4-one?
The canonical SMILES for 6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1-methyl-3-(oxan-4-yl)-2H-benzo[h]quinazolin-4-one is CN1CN(C2CCOCC2)C(=O)c2cc(Cc3ccc(CO)nc3)c3ccccc3c21.
What is the InChIKey of 6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1-methyl-3-(oxan-4-yl)-2H-benzo[h]quinazolin-4-one?
The InChIKey is QCBODZRKMVYZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-27-16-28(20-8-10-31-11-9-20)25(30)23-13-18(12-17-6-7-19(15-29)26-14-17)21-4-2-3-5-22(21)24(23)27/h2-7,13-14,20,29H,8-12,15-16H2,1H3.
What are the key properties of 6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1-methyl-3-(oxan-4-yl)-2H-benzo[h]quinazolin-4-one?
6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1-methyl-3-(oxan-4-yl)-2H-benzo[h]quinazolin-4-one has a molecular weight of 417.51 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1-methyl-3-(oxan-4-yl)-2H-benzo[h]quinazolin-4-one is sourced from PubChem (CID 123842800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).