N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoyl-(naphthalen-2-ylmethyl)amino]ethyl]phenyl]-N-(naphthalen-2-ylmethyl)quinoline-3-carboxamide

C51H45N3O4 — CID 25262064

IUPACN-[4-[2-[3-(3,4-dimethoxyphenyl)propanoyl-(naphthalen-2-ylmethyl)amino]ethyl]phenyl]-N-(naphthalen-2-ylmethyl)quinoline-3-carboxamide
SMILESCOc1ccc(CCC(=O)N(CCc2ccc(N(Cc3ccc4ccccc4c3)C(=O)c3cnc4ccccc4c3)cc2)Cc2ccc3ccccc3c2)cc1OC
InChIInChI=1S/C51H45N3O4/c1-57-48-25-19-37(31-49(48)58-2)20-26-50(55)53(34-38-15-21-40-9-3-5-11-42(40)29-38)28-27-36-17-23-46(24-18-36)54(35-39-16-22-41-10-4-6-12-43(41)30-39)51(56)45-32-44-13-7-8-14-47(44)52-33-45/h3-19,21-25,29-33H,20,26-28,34-35H2,1-2H3
InChIKeyOTYXRXZIMOAWTM-UHFFFAOYSA-N
MW763.94 g/mol
LogP10.61
Rot. Bonds14

About N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoyl-(naphthalen-2-ylmethyl)amino]ethyl]phenyl]-N-(naphthalen-2-ylmethyl)quinoline-3-carboxamide

N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoyl-(naphthalen-2-ylmethyl)amino]ethyl]phenyl]-N-(naphthalen-2-ylmethyl)quinoline-3-carboxamide (PubChem CID 25262064) has the molecular formula C51H45N3O4 and a molecular weight of 763.94 g/mol. Its IUPAC name is N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoyl-(naphthalen-2-ylmethyl)amino]ethyl]phenyl]-N-(naphthalen-2-ylmethyl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[3-(3,4-dimethoxyphenyl)propanoyl-(naphthalen-2-ylmethyl)amino]ethyl]phenyl]-N-(naphthalen-2-ylmethyl)quinoline-3-carboxamide
PubChem CID25262064
Molecular FormulaC51H45N3O4
Molecular Weight763.94 g/mol
Exact Mass763.34
IUPAC NameN-[4-[2-[3-(3,4-dimethoxyphenyl)propanoyl-(naphthalen-2-ylmethyl)amino]ethyl]phenyl]-N-(naphthalen-2-ylmethyl)quinoline-3-carboxamide
SMILESCOc1ccc(CCC(=O)N(CCc2ccc(N(Cc3ccc4ccccc4c3)C(=O)c3cnc4ccccc4c3)cc2)Cc2ccc3ccccc3c2)cc1OC
InChIInChI=1S/C51H45N3O4/c1-57-48-25-19-37(31-49(48)58-2)20-26-50(55)53(34-38-15-21-40-9-3-5-11-42(40)29-38)28-27-36-17-23-46(24-18-36)54(35-39-16-22-41-10-4-6-12-43(41)30-39)51(56)45-32-44-13-7-8-14-47(44)52-33-45/h3-19,21-25,29-33H,20,26-28,34-35H2,1-2H3
InChIKeyOTYXRXZIMOAWTM-UHFFFAOYSA-N
XLogP10.61
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.94
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-phenylpropanamide
CID 78808087
[2-methoxy-5-[[2-methoxyethyl(naphthalene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 3956678
N-[2-[[4-[2-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
CID 54107907
2-amino-N-[(4-methoxyphenyl)methyl]-N-quinolin-3-ylpyrimidine-5-carboxamide
CID 118961847
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide
CID 3443001
N-[(3,4-dimethoxyphenyl)methyl]-N-(quinolin-3-ylmethyl)ethanamine
CID 167837344
4-(3,4-dimethoxyphenyl)-N-methyl-N-(naphthalen-2-ylmethyl)-4-oxobutanamide
CID 31282342
N-[3-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]tetradecanamide
CID 42702423
N-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
CID 91362531
N-[(3,4-dimethoxyphenyl)methyl]-N-propylbutanamide
CID 71106778
3-(3-methoxyphenyl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)propanamide
CID 60558316
N-(1,3-benzothiazol-2-yl)-3,4-dimethoxy-N-(2-phenylethyl)benzamide
CID 26115691

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoyl-(naphthalen-2-ylmethyl)amino]ethyl]phenyl]-N-(naphthalen-2-ylmethyl)quinoline-3-carboxamide?
The IUPAC name of N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoyl-(naphthalen-2-ylmethyl)amino]ethyl]phenyl]-N-(naphthalen-2-ylmethyl)quinoline-3-carboxamide (CID 25262064) is N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoyl-(naphthalen-2-ylmethyl)amino]ethyl]phenyl]-N-(naphthalen-2-ylmethyl)quinoline-3-carboxamide.
What is the SMILES notation for N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoyl-(naphthalen-2-ylmethyl)amino]ethyl]phenyl]-N-(naphthalen-2-ylmethyl)quinoline-3-carboxamide?
The canonical SMILES for N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoyl-(naphthalen-2-ylmethyl)amino]ethyl]phenyl]-N-(naphthalen-2-ylmethyl)quinoline-3-carboxamide is COc1ccc(CCC(=O)N(CCc2ccc(N(Cc3ccc4ccccc4c3)C(=O)c3cnc4ccccc4c3)cc2)Cc2ccc3ccccc3c2)cc1OC.
What is the InChIKey of N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoyl-(naphthalen-2-ylmethyl)amino]ethyl]phenyl]-N-(naphthalen-2-ylmethyl)quinoline-3-carboxamide?
The InChIKey is OTYXRXZIMOAWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H45N3O4/c1-57-48-25-19-37(31-49(48)58-2)20-26-50(55)53(34-38-15-21-40-9-3-5-11-42(40)29-38)28-27-36-17-23-46(24-18-36)54(35-39-16-22-41-10-4-6-12-43(41)30-39)51(56)45-32-44-13-7-8-14-47(44)52-33-45/h3-19,21-25,29-33H,20,26-28,34-35H2,1-2H3.
What are the key properties of N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoyl-(naphthalen-2-ylmethyl)amino]ethyl]phenyl]-N-(naphthalen-2-ylmethyl)quinoline-3-carboxamide?
N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoyl-(naphthalen-2-ylmethyl)amino]ethyl]phenyl]-N-(naphthalen-2-ylmethyl)quinoline-3-carboxamide has a molecular weight of 763.94 g/mol, XLogP of 10.61, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoyl-(naphthalen-2-ylmethyl)amino]ethyl]phenyl]-N-(naphthalen-2-ylmethyl)quinoline-3-carboxamide is sourced from PubChem (CID 25262064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).