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

C27H31ClN4O4 — CID 71208227

IUPACtert-butyl 4-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)CC1
InChIInChI=1S/C27H31ClN4O4/c1-27(2,3)36-26(35)31-13-11-20(12-14-31)30-25(34)29-16-18-17-32(21-7-5-4-6-8-21)23-15-19(28)9-10-22(23)24(18)33/h4-10,15,17,20H,11-14,16H2,1-3H3,(H2,29,30,34)
InChIKeyKUUZFBFVPHQKAN-UHFFFAOYSA-N
MW511.02 g/mol
LogP4.84
Rot. Bonds4

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

tert-butyl 4-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]piperidine-1-carboxylate (PubChem CID 71208227) has the molecular formula C27H31ClN4O4 and a molecular weight of 511.02 g/mol. Its IUPAC name is tert-butyl 4-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]piperidine-1-carboxylate
PubChem CID71208227
Molecular FormulaC27H31ClN4O4
Molecular Weight511.02 g/mol
Exact Mass510.20
IUPAC Nametert-butyl 4-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)CC1
InChIInChI=1S/C27H31ClN4O4/c1-27(2,3)36-26(35)31-13-11-20(12-14-31)30-25(34)29-16-18-17-32(21-7-5-4-6-8-21)23-15-19(28)9-10-22(23)24(18)33/h4-10,15,17,20H,11-14,16H2,1-3H3,(H2,29,30,34)
InChIKeyKUUZFBFVPHQKAN-UHFFFAOYSA-N
XLogP4.84
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.02
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-(7-chloro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide
CID 3237124
4-[7-chloro-2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl]-N-[2-(1-cyclohexenyl)ethyl]butanamide
CID 9550820
3-(2-(1-benzylpiperidin-4-yl)ethyl)-7-chloroquinazoline-2,4(1H,3H)-dione
CID 10023740
3-[1-{2-[(5-chloro-2-methylphenyl)amino]-2-oxoethyl}-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]-N-(3-methoxypropyl)propanamide
CID 3241470
4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-(2,3-dimethylcyclohexyl)butanamide
CID 6621521
N-[2-(4-Chlorophenyl)ethyl]-3-{1-[(cyclopentylcarbamoyl)methyl]-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-YL}propanamide
CID 9550828
N-butyl-3-[1-(4-chlorobenzyl)-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]propanamide
CID 12005229
3-(6-(4-(5-chloro-2-methylphenyl)piperazin-1-yl)-6-oxohexyl)quinazoline-2,4(1H,3H)-dione
CID 16033624
2-(4-Chlorophenyl)-3-(2-diethylaminoethyl)-1,2-dihydroquinazolin-4-one
CID 17365617
tert-butyl N-[1-[(3,4-dichlorophenyl)methylamino]-3-[(4-oxo-1H-quinolin-2-yl)amino]propan-2-yl]carbamate
CID 25198935
N-[2-(4-chlorophenyl)ethyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide
CID 122177910
Methyl 3-[2-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]propanoate
CID 122179902

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]piperidine-1-carboxylate (CID 71208227) is tert-butyl 4-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)CC1.
What is the InChIKey of tert-butyl 4-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]piperidine-1-carboxylate?
The InChIKey is KUUZFBFVPHQKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O4/c1-27(2,3)36-26(35)31-13-11-20(12-14-31)30-25(34)29-16-18-17-32(21-7-5-4-6-8-21)23-15-19(28)9-10-22(23)24(18)33/h4-10,15,17,20H,11-14,16H2,1-3H3,(H2,29,30,34).
What are the key properties of tert-butyl 4-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]piperidine-1-carboxylate?
tert-butyl 4-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]piperidine-1-carboxylate has a molecular weight of 511.02 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 71208227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).