tert-butyl N-[4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexyl]carbamate

C28H33ClN4O4 — CID 71208469

IUPACtert-butyl N-[4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)NC(c2ccccc2)c2c[nH]c3cc(Cl)ccc3c2=O)CC1
InChIInChI=1S/C28H33ClN4O4/c1-28(2,3)37-27(36)32-20-12-10-19(11-13-20)31-26(35)33-24(17-7-5-4-6-8-17)22-16-30-23-15-18(29)9-14-21(23)25(22)34/h4-9,14-16,19-20,24H,10-13H2,1-3H3,(H,30,34)(H,32,36)(H2,31,33,35)
InChIKeyUOIFMOCQTNALBX-UHFFFAOYSA-N
MW525.05 g/mol
LogP5.41
Rot. Bonds5

About tert-butyl N-[4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexyl]carbamate

tert-butyl N-[4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexyl]carbamate (PubChem CID 71208469) has the molecular formula C28H33ClN4O4 and a molecular weight of 525.05 g/mol. Its IUPAC name is tert-butyl N-[4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexyl]carbamate
PubChem CID71208469
Molecular FormulaC28H33ClN4O4
Molecular Weight525.05 g/mol
Exact Mass524.22
IUPAC Nametert-butyl N-[4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)NC(c2ccccc2)c2c[nH]c3cc(Cl)ccc3c2=O)CC1
InChIInChI=1S/C28H33ClN4O4/c1-28(2,3)37-27(36)32-20-12-10-19(11-13-20)31-26(35)33-24(17-7-5-4-6-8-17)22-16-30-23-15-18(29)9-14-21(23)25(22)34/h4-9,14-16,19-20,24H,10-13H2,1-3H3,(H,30,34)(H,32,36)(H2,31,33,35)
InChIKeyUOIFMOCQTNALBX-UHFFFAOYSA-N
XLogP5.41
TPSA112.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.05
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexane-1-carboxylate
CID 71208737
tert-butyl 3-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 71208614
piperidin-1-yl N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamate
CID 118597279
N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]pyrrolidine-1-carboxamide
CID 123871770
(1-methylpyrazol-4-yl) N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamate
CID 118597244
tert-butyl (2R)-2-(cyclopropylcarbamoylamino)-2-phenylacetate
CID 115539461
tert-butyl (2S)-2-(cyclopropylcarbamoylamino)-2-phenylacetate
CID 115539467
6-(4-aminopiperidin-1-yl)-N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]pyridine-3-carboxamide
CID 123500701
N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]-6-(4-methylsulfonylpiperidin-1-yl)pyridine-3-carboxamide
CID 123588831
tert-butyl N-[4-[(3-chlorophenyl)methylamino]cyclohexyl]carbamate
CID 86277390
(2R)-3-(3-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoic acid
CID 91616065
tert-butyl 3-[(6-chloro-1H-indol-3-yl)methylamino]azetidine-1-carboxylate
CID 107241823

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexyl]carbamate (CID 71208469) is tert-butyl N-[4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(NC(=O)NC(c2ccccc2)c2c[nH]c3cc(Cl)ccc3c2=O)CC1.
What is the InChIKey of tert-butyl N-[4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexyl]carbamate?
The InChIKey is UOIFMOCQTNALBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O4/c1-28(2,3)37-27(36)32-20-12-10-19(11-13-20)31-26(35)33-24(17-7-5-4-6-8-17)22-16-30-23-15-18(29)9-14-21(23)25(22)34/h4-9,14-16,19-20,24H,10-13H2,1-3H3,(H,30,34)(H,32,36)(H2,31,33,35).
What are the key properties of tert-butyl N-[4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexyl]carbamate?
tert-butyl N-[4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexyl]carbamate has a molecular weight of 525.05 g/mol, XLogP of 5.41, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexyl]carbamate is sourced from PubChem (CID 71208469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).