N-[2-[[4-[2-[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide

C34H32N4O4 — CID 91174265

IUPACN-[2-[[4-[2-[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
SMILESCOc1ccc(CN(C)CCc2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)cc1O
InChIInChI=1S/C34H32N4O4/c1-38(22-24-13-16-32(42-2)31(39)19-24)18-17-23-11-14-27(15-12-23)36-34(41)28-8-4-6-10-30(28)37-33(40)26-20-25-7-3-5-9-29(25)35-21-26/h3-16,19-21,39H,17-18,22H2,1-2H3,(H,36,41)(H,37,40)
InChIKeyTUGYHNNSOMNHIL-UHFFFAOYSA-N
MW560.65 g/mol
LogP6.13
Rot. Bonds10

About N-[2-[[4-[2-[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide

N-[2-[[4-[2-[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide (PubChem CID 91174265) has the molecular formula C34H32N4O4 and a molecular weight of 560.65 g/mol. Its IUPAC name is N-[2-[[4-[2-[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[2-[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
PubChem CID91174265
Molecular FormulaC34H32N4O4
Molecular Weight560.65 g/mol
Exact Mass560.24
IUPAC NameN-[2-[[4-[2-[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
SMILESCOc1ccc(CN(C)CCc2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)cc1O
InChIInChI=1S/C34H32N4O4/c1-38(22-24-13-16-32(42-2)31(39)19-24)18-17-23-11-14-27(15-12-23)36-34(41)28-8-4-6-10-30(28)37-33(40)26-20-25-7-3-5-9-29(25)35-21-26/h3-16,19-21,39H,17-18,22H2,1-2H3,(H,36,41)(H,37,40)
InChIKeyTUGYHNNSOMNHIL-UHFFFAOYSA-N
XLogP6.13
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
CID 91362531
N-[2-[[4-[2-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
CID 54107907
N-[2-[[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
CID 91068065
N-[2-[[4-[2-(6-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
CID 121256122
N-[2-[[4-[2-[ethyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
CID 169005751
N-(4-hydroxyphenyl)quinoline-3-carboxamide
CID 110489513
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide;methanesulfonic acid;hydrate
CID 167995906
2-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-N-phenylbenzamide
CID 2657576
N-[4,5-dimethoxy-2-(methylcarbamoyl)phenyl]quinoline-3-carboxamide
CID 142827920
2-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]-N-(4-methoxyphenyl)benzamide
CID 17426103
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
CID 10392830
N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoyl-(naphthalen-2-ylmethyl)amino]ethyl]phenyl]-N-(naphthalen-2-ylmethyl)quinoline-3-carboxamide
CID 25262064

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide?
The IUPAC name of N-[2-[[4-[2-[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide (CID 91174265) is N-[2-[[4-[2-[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[2-[[4-[2-[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide?
The canonical SMILES for N-[2-[[4-[2-[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide is COc1ccc(CN(C)CCc2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)cc1O.
What is the InChIKey of N-[2-[[4-[2-[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide?
The InChIKey is TUGYHNNSOMNHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O4/c1-38(22-24-13-16-32(42-2)31(39)19-24)18-17-23-11-14-27(15-12-23)36-34(41)28-8-4-6-10-30(28)37-33(40)26-20-25-7-3-5-9-29(25)35-21-26/h3-16,19-21,39H,17-18,22H2,1-2H3,(H,36,41)(H,37,40).
What are the key properties of N-[2-[[4-[2-[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide?
N-[2-[[4-[2-[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide has a molecular weight of 560.65 g/mol, XLogP of 6.13, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[2-[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide is sourced from PubChem (CID 91174265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).