N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-7-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethoxy]quinoline-4-carboxamide

C35H38N8O8 — CID 156869969

IUPACN-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-7-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethoxy]quinoline-4-carboxamide
SMILESCOc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3cc(OCCNC(=O)c4ccc(NN)nc4)ccc23)cc1OC
InChIInChI=1S/C35H38N8O8/c1-49-28-9-5-21(16-29(28)50-2)18-40-35(48)32(45)27-4-3-14-43(27)31(44)20-41-34(47)25-11-12-37-26-17-23(7-8-24(25)26)51-15-13-38-33(46)22-6-10-30(42-36)39-19-22/h5-12,16-17,19,27H,3-4,13-15,18,20,36H2,1-2H3,(H,38,46)(H,39,42)(H,40,48)(H,41,47)/t27-/m0/s1
InChIKeyKAUQWHCLUIIPEF-MHZLTWQESA-N
MW698.74 g/mol
LogP1.35
Rot. Bonds15

About N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-7-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethoxy]quinoline-4-carboxamide

N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-7-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethoxy]quinoline-4-carboxamide (PubChem CID 156869969) has the molecular formula C35H38N8O8 and a molecular weight of 698.74 g/mol. Its IUPAC name is N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-7-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethoxy]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-7-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethoxy]quinoline-4-carboxamide
PubChem CID156869969
Molecular FormulaC35H38N8O8
Molecular Weight698.74 g/mol
Exact Mass698.28
IUPAC NameN-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-7-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethoxy]quinoline-4-carboxamide
SMILESCOc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3cc(OCCNC(=O)c4ccc(NN)nc4)ccc23)cc1OC
InChIInChI=1S/C35H38N8O8/c1-49-28-9-5-21(16-29(28)50-2)18-40-35(48)32(45)27-4-3-14-43(27)31(44)20-41-34(47)25-11-12-37-26-17-23(7-8-24(25)26)51-15-13-38-33(46)22-6-10-30(42-36)39-19-22/h5-12,16-17,19,27H,3-4,13-15,18,20,36H2,1-2H3,(H,38,46)(H,39,42)(H,40,48)(H,41,47)/t27-/m0/s1
InChIKeyKAUQWHCLUIIPEF-MHZLTWQESA-N
XLogP1.35
TPSA216.20 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.74
LogP ≤ 51.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-oxo-2-[2-(2-oxopropanoyl)pyrrolidin-1-yl]ethyl]-7-pentoxyquinoline-4-carboxamide
CID 170238094
N-[2-[(2S)-2-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164623687
N-[2-[2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide
CID 171566754
N-[2-[(2S)-2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164620234
N-[2-[2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide
CID 178020221
7-methyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide
CID 165399906
N-[2-(2-cyclopentylpyrrolidin-1-yl)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136578451
6-hydrazinyl-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 62237050
N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 47041805
4-[[2-(2-fluorosulfonyloxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-6-methoxyquinoline
CID 177168514
2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[(6-fluoropyridine-3-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 172512870
tert-butyl N-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]carbamate
CID 172528178

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-7-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethoxy]quinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-7-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethoxy]quinoline-4-carboxamide (CID 156869969) is N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-7-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethoxy]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-7-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethoxy]quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-7-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethoxy]quinoline-4-carboxamide is COc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3cc(OCCNC(=O)c4ccc(NN)nc4)ccc23)cc1OC.
What is the InChIKey of N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-7-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethoxy]quinoline-4-carboxamide?
The InChIKey is KAUQWHCLUIIPEF-MHZLTWQESA-N. The full InChI is InChI=1S/C35H38N8O8/c1-49-28-9-5-21(16-29(28)50-2)18-40-35(48)32(45)27-4-3-14-43(27)31(44)20-41-34(47)25-11-12-37-26-17-23(7-8-24(25)26)51-15-13-38-33(46)22-6-10-30(42-36)39-19-22/h5-12,16-17,19,27H,3-4,13-15,18,20,36H2,1-2H3,(H,38,46)(H,39,42)(H,40,48)(H,41,47)/t27-/m0/s1.
What are the key properties of N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-7-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethoxy]quinoline-4-carboxamide?
N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-7-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethoxy]quinoline-4-carboxamide has a molecular weight of 698.74 g/mol, XLogP of 1.35, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-7-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethoxy]quinoline-4-carboxamide is sourced from PubChem (CID 156869969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).