2-butyl-6,7,8-trimethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one

C29H30N6O4 — CID 131873108

IUPAC2-butyl-6,7,8-trimethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
SMILESCCCCc1nc2c(OC)c(OC)c(OC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H30N6O4/c1-5-6-11-24-30-25-22(16-23(37-2)26(38-3)27(25)39-4)29(36)35(24)17-18-12-14-19(15-13-18)20-9-7-8-10-21(20)28-31-33-34-32-28/h7-10,12-16H,5-6,11,17H2,1-4H3,(H,31,32,33,34)
InChIKeyINIOEMRAMYZUOW-UHFFFAOYSA-N
MW526.60 g/mol
LogP4.66
Rot. Bonds10

About 2-butyl-6,7,8-trimethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one

2-butyl-6,7,8-trimethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one (PubChem CID 131873108) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is 2-butyl-6,7,8-trimethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-butyl-6,7,8-trimethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
PubChem CID131873108
Molecular FormulaC29H30N6O4
Molecular Weight526.60 g/mol
Exact Mass526.23
IUPAC Name2-butyl-6,7,8-trimethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
SMILESCCCCc1nc2c(OC)c(OC)c(OC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H30N6O4/c1-5-6-11-24-30-25-22(16-23(37-2)26(38-3)27(25)39-4)29(36)35(24)17-18-12-14-19(15-13-18)20-9-7-8-10-21(20)28-31-33-34-32-28/h7-10,12-16H,5-6,11,17H2,1-4H3,(H,31,32,33,34)
InChIKeyINIOEMRAMYZUOW-UHFFFAOYSA-N
XLogP4.66
TPSA117.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-butyl-6,7,8-trimethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one with MolForge

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Related Compounds

2-butyl-6-(phenoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 18942283
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one
CID 139650665
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
2-butyl-7-propan-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-4-one
CID 139650663
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 19087824
5-[2-[4-[(2,5-dibutyl-4-chloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;ethane
CID 145006110
2-ethyl-7-methoxy-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 154480338
5-butyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4,6,9-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-2,8-dione
CID 19391249
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-(thiophen-2-yloxymethyl)quinazolin-4-one
CID 19099546
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
2-butyl-6-[(3-methylphenoxy)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 19100846
3-butyl-8-methoxy-7-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazoline-2,4-dione
CID 139608404

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6,7,8-trimethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?
The IUPAC name of 2-butyl-6,7,8-trimethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one (CID 131873108) is 2-butyl-6,7,8-trimethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-butyl-6,7,8-trimethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?
The canonical SMILES for 2-butyl-6,7,8-trimethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one is CCCCc1nc2c(OC)c(OC)c(OC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-butyl-6,7,8-trimethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?
The InChIKey is INIOEMRAMYZUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4/c1-5-6-11-24-30-25-22(16-23(37-2)26(38-3)27(25)39-4)29(36)35(24)17-18-12-14-19(15-13-18)20-9-7-8-10-21(20)28-31-33-34-32-28/h7-10,12-16H,5-6,11,17H2,1-4H3,(H,31,32,33,34).
What are the key properties of 2-butyl-6,7,8-trimethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?
2-butyl-6,7,8-trimethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one has a molecular weight of 526.60 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6,7,8-trimethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one is sourced from PubChem (CID 131873108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).