sodium;3-(chloromethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(pyridin-2-ylmethoxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydride;pyridin-2-ylmethanol

C42H48ClN6NaO4 — CID 161197915

IUPACsodium;3-(chloromethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(pyridin-2-ylmethoxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydride;pyridin-2-ylmethanol
SMILESCC1(C)CCc2nc3cc(CCl)ccc3c(=O)n2C1.CC1(C)CCc2nc3cc(COCc4ccccn4)ccc3c(=O)n2C1.OCc1ccccn1.[H-].[Na+]
InChIInChI=1S/C21H23N3O2.C15H17ClN2O.C6H7NO.Na.H/c1-21(2)9-8-19-23-18-11-15(6-7-17(18)20(25)24(19)14-21)12-26-13-16-5-3-4-10-22-16;1-15(2)6-5-13-17-12-7-10(8-16)3-4-11(12)14(19)18(13)9-15;8-5-6-3-1-2-4-7-6;;/h3-7,10-11H,8-9,12-14H2,1-2H3;3-4,7H,5-6,8-9H2,1-2H3;1-4,8H,5H2;;/q;;;+1;-1
InChIKeyMKFHTMVYMDYJLI-UHFFFAOYSA-N
MW759.33 g/mol
LogP4.28
Rot. Bonds6

About sodium;3-(chloromethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(pyridin-2-ylmethoxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydride;pyridin-2-ylmethanol

sodium;3-(chloromethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(pyridin-2-ylmethoxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydride;pyridin-2-ylmethanol (PubChem CID 161197915) has the molecular formula C42H48ClN6NaO4 and a molecular weight of 759.33 g/mol. Its IUPAC name is sodium;3-(chloromethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(pyridin-2-ylmethoxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydride;pyridin-2-ylmethanol.

Molecular Properties

Compound Namesodium;3-(chloromethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(pyridin-2-ylmethoxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydride;pyridin-2-ylmethanol
PubChem CID161197915
Molecular FormulaC42H48ClN6NaO4
Molecular Weight759.33 g/mol
Exact Mass758.33
IUPAC Namesodium;3-(chloromethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(pyridin-2-ylmethoxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydride;pyridin-2-ylmethanol
SMILESCC1(C)CCc2nc3cc(CCl)ccc3c(=O)n2C1.CC1(C)CCc2nc3cc(COCc4ccccn4)ccc3c(=O)n2C1.OCc1ccccn1.[H-].[Na+]
InChIInChI=1S/C21H23N3O2.C15H17ClN2O.C6H7NO.Na.H/c1-21(2)9-8-19-23-18-11-15(6-7-17(18)20(25)24(19)14-21)12-26-13-16-5-3-4-10-22-16;1-15(2)6-5-13-17-12-7-10(8-16)3-4-11(12)14(19)18(13)9-15;8-5-6-3-1-2-4-7-6;;/h3-7,10-11H,8-9,12-14H2,1-2H3;3-4,7H,5-6,8-9H2,1-2H3;1-4,8H,5H2;;/q;;;+1;-1
InChIKeyMKFHTMVYMDYJLI-UHFFFAOYSA-N
XLogP4.28
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500759.33
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze sodium;3-(chloromethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(pyridin-2-ylmethoxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydride;pyridin-2-ylmethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;3-(chloromethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(pyridin-2-ylmethoxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydride;pyridin-2-ylmethanol?
The IUPAC name of sodium;3-(chloromethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(pyridin-2-ylmethoxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydride;pyridin-2-ylmethanol (CID 161197915) is sodium;3-(chloromethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(pyridin-2-ylmethoxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydride;pyridin-2-ylmethanol.
What is the SMILES notation for sodium;3-(chloromethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(pyridin-2-ylmethoxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydride;pyridin-2-ylmethanol?
The canonical SMILES for sodium;3-(chloromethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(pyridin-2-ylmethoxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydride;pyridin-2-ylmethanol is CC1(C)CCc2nc3cc(CCl)ccc3c(=O)n2C1.CC1(C)CCc2nc3cc(COCc4ccccn4)ccc3c(=O)n2C1.OCc1ccccn1.[H-].[Na+].
What is the InChIKey of sodium;3-(chloromethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(pyridin-2-ylmethoxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydride;pyridin-2-ylmethanol?
The InChIKey is MKFHTMVYMDYJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2.C15H17ClN2O.C6H7NO.Na.H/c1-21(2)9-8-19-23-18-11-15(6-7-17(18)20(25)24(19)14-21)12-26-13-16-5-3-4-10-22-16;1-15(2)6-5-13-17-12-7-10(8-16)3-4-11(12)14(19)18(13)9-15;8-5-6-3-1-2-4-7-6;;/h3-7,10-11H,8-9,12-14H2,1-2H3;3-4,7H,5-6,8-9H2,1-2H3;1-4,8H,5H2;;/q;;;+1;-1.
What are the key properties of sodium;3-(chloromethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(pyridin-2-ylmethoxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydride;pyridin-2-ylmethanol?
sodium;3-(chloromethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(pyridin-2-ylmethoxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydride;pyridin-2-ylmethanol has a molecular weight of 759.33 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-(chloromethyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(pyridin-2-ylmethoxymethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydride;pyridin-2-ylmethanol is sourced from PubChem (CID 161197915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).