methyl 4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexane-1-carboxylate

C25H26ClN3O4 — CID 71208737

IUPACmethyl 4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)NC(c2ccccc2)c2c[nH]c3cc(Cl)ccc3c2=O)CC1
InChIInChI=1S/C25H26ClN3O4/c1-33-24(31)16-7-10-18(11-8-16)28-25(32)29-22(15-5-3-2-4-6-15)20-14-27-21-13-17(26)9-12-19(21)23(20)30/h2-6,9,12-14,16,18,22H,7-8,10-11H2,1H3,(H,27,30)(H2,28,29,32)
InChIKeyIKKQLXJXBFCQMC-UHFFFAOYSA-N
MW467.95 g/mol
LogP4.30
Rot. Bonds5

About methyl 4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexane-1-carboxylate

methyl 4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexane-1-carboxylate (PubChem CID 71208737) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is methyl 4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexane-1-carboxylate
PubChem CID71208737
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC Namemethyl 4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)NC(c2ccccc2)c2c[nH]c3cc(Cl)ccc3c2=O)CC1
InChIInChI=1S/C25H26ClN3O4/c1-33-24(31)16-7-10-18(11-8-16)28-25(32)29-22(15-5-3-2-4-6-15)20-14-27-21-13-17(26)9-12-19(21)23(20)30/h2-6,9,12-14,16,18,22H,7-8,10-11H2,1H3,(H,27,30)(H2,28,29,32)
InChIKeyIKKQLXJXBFCQMC-UHFFFAOYSA-N
XLogP4.30
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexane-1-carboxylate with MolForge

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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 3-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 71208614
N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]-3,5-difluorobenzamide
CID 71208128
(1-methylpyrazol-4-yl) N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamate
CID 118597244
N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]-6-(dimethylamino)pyridine-3-carboxamide
CID 71208528
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]-2-piperidin-1-yl-1,3-thiazole-5-carboxamide
CID 123327721
N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]-6-(4-methylsulfonylpiperidin-1-yl)pyridine-3-carboxamide
CID 123588831
(2-morpholin-4-yl-1,3-thiazol-5-yl) N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamate
CID 118597198
methyl 4-(2-phenylpropanoylamino)cyclohexane-1-carboxylate
CID 104917471

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexane-1-carboxylate (CID 71208737) is methyl 4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)NC(c2ccccc2)c2c[nH]c3cc(Cl)ccc3c2=O)CC1.
What is the InChIKey of methyl 4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexane-1-carboxylate?
The InChIKey is IKKQLXJXBFCQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-33-24(31)16-7-10-18(11-8-16)28-25(32)29-22(15-5-3-2-4-6-15)20-14-27-21-13-17(26)9-12-19(21)23(20)30/h2-6,9,12-14,16,18,22H,7-8,10-11H2,1H3,(H,27,30)(H2,28,29,32).
What are the key properties of methyl 4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexane-1-carboxylate?
methyl 4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexane-1-carboxylate has a molecular weight of 467.95 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 71208737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).