tert-butyl 3-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate

C26H28ClN3O4 — CID 71208614

IUPACtert-butyl 3-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NC(c2ccccc2)c2c[nH]c3cc(Cl)ccc3c2=O)C1
InChIInChI=1S/C26H28ClN3O4/c1-26(2,3)34-25(33)30-12-11-17(15-30)24(32)29-22(16-7-5-4-6-8-16)20-14-28-21-13-18(27)9-10-19(21)23(20)31/h4-10,13-14,17,22H,11-12,15H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyUVUNDKQXHIDXJG-UHFFFAOYSA-N
MW481.98 g/mol
LogP4.64
Rot. Bonds4

About tert-butyl 3-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 71208614) has the molecular formula C26H28ClN3O4 and a molecular weight of 481.98 g/mol. Its IUPAC name is tert-butyl 3-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID71208614
Molecular FormulaC26H28ClN3O4
Molecular Weight481.98 g/mol
Exact Mass481.18
IUPAC Nametert-butyl 3-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NC(c2ccccc2)c2c[nH]c3cc(Cl)ccc3c2=O)C1
InChIInChI=1S/C26H28ClN3O4/c1-26(2,3)34-25(33)30-12-11-17(15-30)24(32)29-22(16-7-5-4-6-8-16)20-14-28-21-13-18(27)9-10-19(21)23(20)31/h4-10,13-14,17,22H,11-12,15H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyUVUNDKQXHIDXJG-UHFFFAOYSA-N
XLogP4.64
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoyl]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

tert-butyl N-[4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexyl]carbamate
CID 71208469
N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]pyrrolidine-1-carboxamide
CID 123871770
piperidin-1-yl N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamate
CID 118597279
tert-butyl 4-[[phenyl(pyridin-4-yl)methyl]carbamoyl]piperidine-1-carboxylate
CID 44765018
tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
tert-butyl 4-(1-phenylbutylcarbamoyl)piperidine-1-carboxylate
CID 43017509
6-(4-aminopiperidin-1-yl)-N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]pyridine-3-carboxamide
CID 123500701
tert-butyl 4-[[(2S)-2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-phenylethoxy]methyl]piperidine-1-carboxylate
CID 69310756
2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 23656071
tert-butyl 3-[(6-chloro-1H-indol-3-yl)methylamino]azetidine-1-carboxylate
CID 107241823
tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate
CID 169094514
1-[[(2,5-dichlorophenyl)-phenylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122009769

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate (CID 71208614) is tert-butyl 3-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NC(c2ccccc2)c2c[nH]c3cc(Cl)ccc3c2=O)C1.
What is the InChIKey of tert-butyl 3-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is UVUNDKQXHIDXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4/c1-26(2,3)34-25(33)30-12-11-17(15-30)24(32)29-22(16-7-5-4-6-8-16)20-14-28-21-13-18(27)9-10-19(21)23(20)31/h4-10,13-14,17,22H,11-12,15H2,1-3H3,(H,28,31)(H,29,32).
What are the key properties of tert-butyl 3-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 481.98 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71208614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).