tert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]pyrrolidine-1-carboxylate

C26H29ClN4O4 — CID 71209057

IUPACtert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)C1
InChIInChI=1S/C26H29ClN4O4/c1-26(2,3)35-25(34)30-12-11-19(16-30)29-24(33)28-14-17-15-31(20-7-5-4-6-8-20)22-13-18(27)9-10-21(22)23(17)32/h4-10,13,15,19H,11-12,14,16H2,1-3H3,(H2,28,29,33)
InChIKeyLQJKKWGYBWWLIC-UHFFFAOYSA-N
MW497.00 g/mol
LogP4.45
Rot. Bonds4

About tert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]pyrrolidine-1-carboxylate

tert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]pyrrolidine-1-carboxylate (PubChem CID 71209057) has the molecular formula C26H29ClN4O4 and a molecular weight of 497.00 g/mol. Its IUPAC name is tert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]pyrrolidine-1-carboxylate
PubChem CID71209057
Molecular FormulaC26H29ClN4O4
Molecular Weight497.00 g/mol
Exact Mass496.19
IUPAC Nametert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)C1
InChIInChI=1S/C26H29ClN4O4/c1-26(2,3)35-25(34)30-12-11-19(16-30)29-24(33)28-14-17-15-31(20-7-5-4-6-8-20)22-13-18(27)9-10-21(22)23(17)32/h4-10,13,15,19H,11-12,14,16H2,1-3H3,(H2,28,29,33)
InChIKeyLQJKKWGYBWWLIC-UHFFFAOYSA-N
XLogP4.45
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-Chlorophenyl)ethyl]-3-{1-[(cyclopentylcarbamoyl)methyl]-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-YL}propanamide
CID 9550828
1-(3-Chlorophenyl)-3-[1-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-YL)butan-2-YL]urea
CID 16014442
tert-butyl N-[1-[(3,4-dichlorophenyl)methylamino]-3-[(4-oxo-1H-quinolin-2-yl)amino]propan-2-yl]carbamate
CID 25198935
tert-butyl (3S)-3-[[2-chloro-5-[(2,4-dioxoquinazolin-1-yl)methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 137646242
N-(3-aminopropyl)-7-chloro-4-oxo-1-(3-phenylpropyl)quinoline-3-carboxamide;hydrochloride
CID 137652417
Tert-butyl 4-(3-((7-chloro-4-oxo-1-phenyl-1,4-dihydroquinolin-3-yl)methyl)ureido)piperidine-1-carboxylate
CID 71208227
1-(7-Chloro-4-oxo-1-phenyl-1,4-dihydro-quinolin-3-ylmethyl)-3-(4-dimethylamino-phenyl)-urea
CID 71208233
{4-[3-(7-Chloro-4-oxo-1-phenyl-1,4-dihydro-quinolin-3-ylmethyl)-ureido]-cyclohexyl}-carbamic acid tert-butyl ester
CID 71208468
1-(7-Chloro-4-oxo-1-phenyl-1,4-dihydro-quinolin-3-ylmethyl)-3-phenyl-urea
CID 71208552
1-[(7-Chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-cyclopentylurea
CID 71208596
3-[(7-Chloro-4-oxo-1-phenyl-1,4-dihydro-quinolin-3-ylmethyl)-carbamoyl]-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 71208613
1-(1-Benzoyl-piperidin-4-yl)-3-(7-chloro-4-oxo-1-phenyl-1,4-dihydro-quinolin-3-yl methyl)-urea
CID 71208667

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]pyrrolidine-1-carboxylate (CID 71209057) is tert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)C1.
What is the InChIKey of tert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]pyrrolidine-1-carboxylate?
The InChIKey is LQJKKWGYBWWLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4/c1-26(2,3)35-25(34)30-12-11-19(16-30)29-24(33)28-14-17-15-31(20-7-5-4-6-8-20)22-13-18(27)9-10-21(22)23(17)32/h4-10,13,15,19H,11-12,14,16H2,1-3H3,(H2,28,29,33).
What are the key properties of tert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]pyrrolidine-1-carboxylate has a molecular weight of 497.00 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71209057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).