N-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-1,2,2-trimethyl-4-oxoquinazoline-6-carboxamide

C29H33N3O4 — CID 142804203

IUPACN-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-1,2,2-trimethyl-4-oxoquinazoline-6-carboxamide
SMILESCOC1=CCC=C(CNC(=O)c2ccc3c(c2)C(=O)N(Cc2ccc(OC)cc2)C(C)(C)N3C)C=C1
InChIInChI=1S/C29H33N3O4/c1-29(2)31(3)26-16-12-22(27(33)30-18-20-7-6-8-23(35-4)13-9-20)17-25(26)28(34)32(29)19-21-10-14-24(36-5)15-11-21/h7-17H,6,18-19H2,1-5H3,(H,30,33)
InChIKeyBMQAVNPCUGMQHD-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.67
Rot. Bonds7

About N-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-1,2,2-trimethyl-4-oxoquinazoline-6-carboxamide

N-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-1,2,2-trimethyl-4-oxoquinazoline-6-carboxamide (PubChem CID 142804203) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is N-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-1,2,2-trimethyl-4-oxoquinazoline-6-carboxamide.

Molecular Properties

Compound NameN-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-1,2,2-trimethyl-4-oxoquinazoline-6-carboxamide
PubChem CID142804203
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC NameN-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-1,2,2-trimethyl-4-oxoquinazoline-6-carboxamide
SMILESCOC1=CCC=C(CNC(=O)c2ccc3c(c2)C(=O)N(Cc2ccc(OC)cc2)C(C)(C)N3C)C=C1
InChIInChI=1S/C29H33N3O4/c1-29(2)31(3)26-16-12-22(27(33)30-18-20-7-6-8-23(35-4)13-9-20)17-25(26)28(34)32(29)19-21-10-14-24(36-5)15-11-21/h7-17H,6,18-19H2,1-5H3,(H,30,33)
InChIKeyBMQAVNPCUGMQHD-UHFFFAOYSA-N
XLogP4.67
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-1,2,2-trimethyl-4-oxoquinazoline-6-carboxamide with MolForge

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Related Compounds

3-[(4-methoxyphenyl)methyl]-1-methyl-4-oxo-2H-quinazoline-6-carboxylic acid
CID 22482139
N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 17493869
2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide
CID 69276968
N-[(4-methoxyphenyl)methyl]-4-methyl-2-[(4-nitrophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 10185868
4-chloro-N-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7959660
N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-methoxybenzamide
CID 110785359
N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide
CID 883831
N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 48502422
N-[(4-methoxyphenyl)methyl]-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 7959601
6-ethyl-N-[(4-methoxyphenyl)methyl]-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814614
N-[(4-methoxyphenyl)methyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 7772278
N-[(4-carbamoylphenyl)methyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108766212

Frequently Asked Questions

What is the IUPAC name of N-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-1,2,2-trimethyl-4-oxoquinazoline-6-carboxamide?
The IUPAC name of N-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-1,2,2-trimethyl-4-oxoquinazoline-6-carboxamide (CID 142804203) is N-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-1,2,2-trimethyl-4-oxoquinazoline-6-carboxamide.
What is the SMILES notation for N-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-1,2,2-trimethyl-4-oxoquinazoline-6-carboxamide?
The canonical SMILES for N-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-1,2,2-trimethyl-4-oxoquinazoline-6-carboxamide is COC1=CCC=C(CNC(=O)c2ccc3c(c2)C(=O)N(Cc2ccc(OC)cc2)C(C)(C)N3C)C=C1.
What is the InChIKey of N-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-1,2,2-trimethyl-4-oxoquinazoline-6-carboxamide?
The InChIKey is BMQAVNPCUGMQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-29(2)31(3)26-16-12-22(27(33)30-18-20-7-6-8-23(35-4)13-9-20)17-25(26)28(34)32(29)19-21-10-14-24(36-5)15-11-21/h7-17H,6,18-19H2,1-5H3,(H,30,33).
What are the key properties of N-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-1,2,2-trimethyl-4-oxoquinazoline-6-carboxamide?
N-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-1,2,2-trimethyl-4-oxoquinazoline-6-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-1,2,2-trimethyl-4-oxoquinazoline-6-carboxamide is sourced from PubChem (CID 142804203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).