N-[2-[[4-[2-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide

C37H38N4O4 — CID 54107907

IUPACN-[2-[[4-[2-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
SMILESCOc1ccc(CN(CCc2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)C(C)C)cc1OC
InChIInChI=1S/C37H38N4O4/c1-25(2)41(24-27-15-18-34(44-3)35(21-27)45-4)20-19-26-13-16-30(17-14-26)39-37(43)31-10-6-8-12-33(31)40-36(42)29-22-28-9-5-7-11-32(28)38-23-29/h5-18,21-23,25H,19-20,24H2,1-4H3,(H,39,43)(H,40,42)
InChIKeyNFBBZQGHHPFYQB-UHFFFAOYSA-N
MW602.74 g/mol
LogP7.21
Rot. Bonds12

About N-[2-[[4-[2-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide

N-[2-[[4-[2-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide (PubChem CID 54107907) has the molecular formula C37H38N4O4 and a molecular weight of 602.74 g/mol. Its IUPAC name is N-[2-[[4-[2-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[2-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
PubChem CID54107907
Molecular FormulaC37H38N4O4
Molecular Weight602.74 g/mol
Exact Mass602.29
IUPAC NameN-[2-[[4-[2-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
SMILESCOc1ccc(CN(CCc2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)C(C)C)cc1OC
InChIInChI=1S/C37H38N4O4/c1-25(2)41(24-27-15-18-34(44-3)35(21-27)45-4)20-19-26-13-16-30(17-14-26)39-37(43)31-10-6-8-12-33(31)40-36(42)29-22-28-9-5-7-11-32(28)38-23-29/h5-18,21-23,25H,19-20,24H2,1-4H3,(H,39,43)(H,40,42)
InChIKeyNFBBZQGHHPFYQB-UHFFFAOYSA-N
XLogP7.21
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[[4-[2-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide with MolForge

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Related Compounds

N-[2-[[4-[2-[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
CID 91174265
N-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
CID 91362531
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-[ethyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
CID 169005751
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
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-[4,5-dimethoxy-2-(methylcarbamoyl)phenyl]quinoline-3-carboxamide
CID 142827920
N-(4-hydroxyphenyl)quinoline-3-carboxamide
CID 110489513
2-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-N-phenylbenzamide
CID 2657576
N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoyl-(naphthalen-2-ylmethyl)amino]ethyl]phenyl]-N-(naphthalen-2-ylmethyl)quinoline-3-carboxamide
CID 25262064
N-(2-acetylphenyl)-3,4-dimethoxybenzamide
CID 17394178
N-[2-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 2185661

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide?
The IUPAC name of N-[2-[[4-[2-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide (CID 54107907) is N-[2-[[4-[2-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[2-[[4-[2-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide?
The canonical SMILES for N-[2-[[4-[2-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide is COc1ccc(CN(CCc2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)C(C)C)cc1OC.
What is the InChIKey of N-[2-[[4-[2-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide?
The InChIKey is NFBBZQGHHPFYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N4O4/c1-25(2)41(24-27-15-18-34(44-3)35(21-27)45-4)20-19-26-13-16-30(17-14-26)39-37(43)31-10-6-8-12-33(31)40-36(42)29-22-28-9-5-7-11-32(28)38-23-29/h5-18,21-23,25H,19-20,24H2,1-4H3,(H,39,43)(H,40,42).
What are the key properties of N-[2-[[4-[2-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide?
N-[2-[[4-[2-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide has a molecular weight of 602.74 g/mol, XLogP of 7.21, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[2-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide is sourced from PubChem (CID 54107907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).