4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2,7,7-trimethyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide

C34H38N3O5+ — CID 4748659

IUPAC4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2,7,7-trimethyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide
SMILESCOc1ccc(OCc2cc(C3C(C(=O)Nc4ccc(C)c[nH+]4)=C(C)NC4=CC(C)(C)CC(=O)C43)ccc2OC)cc1
InChIInChI=1S/C34H37N3O5/c1-20-7-14-29(35-18-20)37-33(39)30-21(2)36-26-16-34(3,4)17-27(38)32(26)31(30)22-8-13-28(41-6)23(15-22)19-42-25-11-9-24(40-5)10-12-25/h7-16,18,31-32,36H,17,19H2,1-6H3,(H,35,37,39)/p+1
InChIKeyCUJKZVUENQUZQF-UHFFFAOYSA-O
MW568.69 g/mol
LogP5.50
Rot. Bonds8

About 4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2,7,7-trimethyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide

4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2,7,7-trimethyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide (PubChem CID 4748659) has the molecular formula C34H38N3O5+ and a molecular weight of 568.69 g/mol. Its IUPAC name is 4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2,7,7-trimethyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2,7,7-trimethyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide
PubChem CID4748659
Molecular FormulaC34H38N3O5+
Molecular Weight568.69 g/mol
Exact Mass568.28
IUPAC Name4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2,7,7-trimethyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide
SMILESCOc1ccc(OCc2cc(C3C(C(=O)Nc4ccc(C)c[nH+]4)=C(C)NC4=CC(C)(C)CC(=O)C43)ccc2OC)cc1
InChIInChI=1S/C34H37N3O5/c1-20-7-14-29(35-18-20)37-33(39)30-21(2)36-26-16-34(3,4)17-27(38)32(26)31(30)22-8-13-28(41-6)23(15-22)19-42-25-11-9-24(40-5)10-12-25/h7-16,18,31-32,36H,17,19H2,1-6H3,(H,35,37,39)/p+1
InChIKeyCUJKZVUENQUZQF-UHFFFAOYSA-O
XLogP5.50
TPSA100.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.69
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2,7,7-trimethyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-N-pyridin-1-ium-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxamide
CID 4749766
methyl 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4747939
4-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
CID 4749971
methyl 4-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4748053
ethyl 4-[4-[(4-fluorophenoxy)methyl]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4747972
N-(5-bromo-2-pyridinyl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
CID 4748851
ethyl 4-[3-methoxy-4-[(4-methoxyphenoxy)methyl]phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4747969
4-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
CID 4749027
4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 3302825
4-(4-fluorophenyl)-2,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide
CID 4749018
2-phenylethyl 4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 3552471
4-[4-methoxy-3-[(4-methylphenyl)sulfanylmethyl]phenyl]-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
CID 4750062

Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2,7,7-trimethyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide?
The IUPAC name of 4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2,7,7-trimethyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide (CID 4748659) is 4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2,7,7-trimethyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for 4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2,7,7-trimethyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for 4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2,7,7-trimethyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide is COc1ccc(OCc2cc(C3C(C(=O)Nc4ccc(C)c[nH+]4)=C(C)NC4=CC(C)(C)CC(=O)C43)ccc2OC)cc1.
What is the InChIKey of 4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2,7,7-trimethyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide?
The InChIKey is CUJKZVUENQUZQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H37N3O5/c1-20-7-14-29(35-18-20)37-33(39)30-21(2)36-26-16-34(3,4)17-27(38)32(26)31(30)22-8-13-28(41-6)23(15-22)19-42-25-11-9-24(40-5)10-12-25/h7-16,18,31-32,36H,17,19H2,1-6H3,(H,35,37,39)/p+1.
What are the key properties of 4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2,7,7-trimethyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide?
4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2,7,7-trimethyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide has a molecular weight of 568.69 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2,7,7-trimethyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 4748659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).