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

C33H35N4O5+ — CID 4749766

IUPAC4-[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
SMILESCOc1ccc(C2C(C(=O)Nc3cccc[nH+]3)=C(C)NC3=CC(C)(C)CC(=O)C32)cc1COc1ccccc1C(N)=O
InChIInChI=1S/C33H34N4O5/c1-19-28(32(40)37-27-11-7-8-14-35-27)29(30-23(36-19)16-33(2,3)17-24(30)38)20-12-13-25(41-4)21(15-20)18-42-26-10-6-5-9-22(26)31(34)39/h5-16,29-30,36H,17-18H2,1-4H3,(H2,34,39)(H,35,37,40)/p+1
InChIKeyRSCMYSZIOXARLJ-UHFFFAOYSA-O
MW567.67 g/mol
LogP4.29
Rot. Bonds8

About 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

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 (PubChem CID 4749766) has the molecular formula C33H35N4O5+ and a molecular weight of 567.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID4749766
Molecular FormulaC33H35N4O5+
Molecular Weight567.67 g/mol
Exact Mass567.26
IUPAC Name4-[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
SMILESCOc1ccc(C2C(C(=O)Nc3cccc[nH+]3)=C(C)NC3=CC(C)(C)CC(=O)C32)cc1COc1ccccc1C(N)=O
InChIInChI=1S/C33H34N4O5/c1-19-28(32(40)37-27-11-7-8-14-35-27)29(30-23(36-19)16-33(2,3)17-24(30)38)20-12-13-25(41-4)21(15-20)18-42-26-10-6-5-9-22(26)31(34)39/h5-16,29-30,36H,17-18H2,1-4H3,(H2,34,39)(H,35,37,40)/p+1
InChIKeyRSCMYSZIOXARLJ-UHFFFAOYSA-O
XLogP4.29
TPSA133.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.67
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4747939
ethyl 4-[4-[(4-fluorophenoxy)methyl]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4747972
ethyl 4-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4750840
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 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4187285
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
benzyl 4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 3608071
4-(4-fluorophenyl)-2,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide
CID 4749018
benzyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 5121806

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2C(C(=O)Nc3cccc[nH+]3)=C(C)NC3=CC(C)(C)CC(=O)C32)cc1COc1ccccc1C(N)=O.
What is the InChIKey of 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?
The InChIKey is RSCMYSZIOXARLJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H34N4O5/c1-19-28(32(40)37-27-11-7-8-14-35-27)29(30-23(36-19)16-33(2,3)17-24(30)38)20-12-13-25(41-4)21(15-20)18-42-26-10-6-5-9-22(26)31(34)39/h5-16,29-30,36H,17-18H2,1-4H3,(H2,34,39)(H,35,37,40)/p+1.
What are the key properties of 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?
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 has a molecular weight of 567.67 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4749766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).