tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(3-pyridin-4-ylprop-2-ynyl)amino]carbamate

C28H28ClN5O5 — CID 16733479

IUPACtert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(3-pyridin-4-ylprop-2-ynyl)amino]carbamate
SMILESCC(C)(C)OC(=O)NN(CC#Cc1ccncc1)C(=O)c1c(C(=O)N2CCCC2)[nH]c2cc(Cl)ccc2c1=O
InChIInChI=1S/C28H28ClN5O5/c1-28(2,3)39-27(38)32-34(16-6-7-18-10-12-30-13-11-18)25(36)22-23(26(37)33-14-4-5-15-33)31-21-17-19(29)8-9-20(21)24(22)35/h8-13,17H,4-5,14-16H2,1-3H3,(H,31,35)(H,32,38)
InChIKeyUSBNILJNZFYVJU-UHFFFAOYSA-N
MW550.02 g/mol
LogP3.75
Rot. Bonds3

About tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(3-pyridin-4-ylprop-2-ynyl)amino]carbamate

tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(3-pyridin-4-ylprop-2-ynyl)amino]carbamate (PubChem CID 16733479) has the molecular formula C28H28ClN5O5 and a molecular weight of 550.02 g/mol. Its IUPAC name is tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(3-pyridin-4-ylprop-2-ynyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(3-pyridin-4-ylprop-2-ynyl)amino]carbamate
PubChem CID16733479
Molecular FormulaC28H28ClN5O5
Molecular Weight550.02 g/mol
Exact Mass549.18
IUPAC Nametert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(3-pyridin-4-ylprop-2-ynyl)amino]carbamate
SMILESCC(C)(C)OC(=O)NN(CC#Cc1ccncc1)C(=O)c1c(C(=O)N2CCCC2)[nH]c2cc(Cl)ccc2c1=O
InChIInChI=1S/C28H28ClN5O5/c1-28(2,3)39-27(38)32-34(16-6-7-18-10-12-30-13-11-18)25(36)22-23(26(37)33-14-4-5-15-33)31-21-17-19(29)8-9-20(21)24(22)35/h8-13,17H,4-5,14-16H2,1-3H3,(H,31,35)(H,32,38)
InChIKeyUSBNILJNZFYVJU-UHFFFAOYSA-N
XLogP3.75
TPSA124.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.02
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(3-pyridin-4-ylprop-2-ynyl)amino]carbamate 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-aminophenyl)methyl-[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]amino]carbamate
CID 16733318
tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(1,3-thiazol-2-ylmethyl)amino]carbamate
CID 16731714
tert-butyl N-[[7-chloro-4-oxo-2-(piperidine-1-carbonyl)-1H-quinoline-3-carbonyl]-[[3-(piperazine-1-carbonyl)phenyl]methyl]amino]carbamate
CID 11433733
7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbaldehyde
CID 173218252
N-ethyl-N-methyl-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carboxamide
CID 59097854
tert-butyl N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethyl]carbamate
CID 69311188
tert-butyl N-[2-[7-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate
CID 126738700
7-chloro-2-(cyclohexylamino)-4-oxo-1H-quinoline-3-carboxylic acid
CID 171358573
7-chloro-3-methyl-4-oxo-1H-quinoline-2-carboxylic acid
CID 82243483
7-chloro-4-oxo-N-(pyridin-4-ylmethyl)-1H-quinoline-3-carboxamide
CID 39042088
tert-butyl N-[4-[3-[4-(azetidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate
CID 173270595
tert-butyl N-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamate
CID 8868940

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(3-pyridin-4-ylprop-2-ynyl)amino]carbamate?
The IUPAC name of tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(3-pyridin-4-ylprop-2-ynyl)amino]carbamate (CID 16733479) is tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(3-pyridin-4-ylprop-2-ynyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(3-pyridin-4-ylprop-2-ynyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(3-pyridin-4-ylprop-2-ynyl)amino]carbamate is CC(C)(C)OC(=O)NN(CC#Cc1ccncc1)C(=O)c1c(C(=O)N2CCCC2)[nH]c2cc(Cl)ccc2c1=O.
What is the InChIKey of tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(3-pyridin-4-ylprop-2-ynyl)amino]carbamate?
The InChIKey is USBNILJNZFYVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O5/c1-28(2,3)39-27(38)32-34(16-6-7-18-10-12-30-13-11-18)25(36)22-23(26(37)33-14-4-5-15-33)31-21-17-19(29)8-9-20(21)24(22)35/h8-13,17H,4-5,14-16H2,1-3H3,(H,31,35)(H,32,38).
What are the key properties of tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(3-pyridin-4-ylprop-2-ynyl)amino]carbamate?
tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(3-pyridin-4-ylprop-2-ynyl)amino]carbamate has a molecular weight of 550.02 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(3-pyridin-4-ylprop-2-ynyl)amino]carbamate is sourced from PubChem (CID 16733479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).