ethyl 1-[3-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-6-cyanoquinolin-2-yl]piperidine-4-carboxylate

C26H27ClN4O3 — CID 152694766

IUPACethyl 1-[3-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-6-cyanoquinolin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc3ccc(C#N)cc3c(Cc3ccc(OC)c(Cl)c3)c2N)CC1
InChIInChI=1S/C26H27ClN4O3/c1-3-34-26(32)18-8-10-31(11-9-18)25-24(29)20(12-16-5-7-23(33-2)21(27)14-16)19-13-17(15-28)4-6-22(19)30-25/h4-7,13-14,18H,3,8-12,29H2,1-2H3
InChIKeyZQHVNFYKQGDIEQ-UHFFFAOYSA-N
MW478.98 g/mol
LogP4.72
Rot. Bonds6

About ethyl 1-[3-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-6-cyanoquinolin-2-yl]piperidine-4-carboxylate

ethyl 1-[3-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-6-cyanoquinolin-2-yl]piperidine-4-carboxylate (PubChem CID 152694766) has the molecular formula C26H27ClN4O3 and a molecular weight of 478.98 g/mol. Its IUPAC name is ethyl 1-[3-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-6-cyanoquinolin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-6-cyanoquinolin-2-yl]piperidine-4-carboxylate
PubChem CID152694766
Molecular FormulaC26H27ClN4O3
Molecular Weight478.98 g/mol
Exact Mass478.18
IUPAC Nameethyl 1-[3-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-6-cyanoquinolin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc3ccc(C#N)cc3c(Cc3ccc(OC)c(Cl)c3)c2N)CC1
InChIInChI=1S/C26H27ClN4O3/c1-3-34-26(32)18-8-10-31(11-9-18)25-24(29)20(12-16-5-7-23(33-2)21(27)14-16)19-13-17(15-28)4-6-22(19)30-25/h4-7,13-14,18H,3,8-12,29H2,1-2H3
InChIKeyZQHVNFYKQGDIEQ-UHFFFAOYSA-N
XLogP4.72
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[3-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-6-cyanoquinolin-2-yl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-2-yl]piperidine-4-carboxylic acid
CID 21183949
sodium 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinazolin-2-yl]piperidine-4-carboxylic acid
CID 21184022
azane;ethyl 1-[4-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrophthalazin-1-yl]piperidine-4-carboxylate
CID 174373113
ethyl 1-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazolin-2-yl]piperidine-4-carboxylate;hydrochloride
CID 21184061
1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-cyanophthalazin-5-yl]piperidine-4-carboxamide
CID 11799164
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[4-(2-hydroxyethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride
CID 22004411
methyl (1Z)-N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-2-carbonyl]methanehydrazonate
CID 142044640
2,6-dichloroquinolin-5-amine;ethyl 1-(5-amino-6-chloroquinolin-2-yl)piperidine-4-carboxylate
CID 158633521
5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[4-(hydroxymethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride
CID 142632947
3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-3-yl]propanoic acid
CID 22601640
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-ethyl-N-(1-ethylpyrrolidin-3-yl)quinoline-3-carboxamide
CID 59625221
ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinolin-2-yl]piperidine-4-carboxylate
CID 21183904

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-6-cyanoquinolin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-6-cyanoquinolin-2-yl]piperidine-4-carboxylate (CID 152694766) is ethyl 1-[3-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-6-cyanoquinolin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-6-cyanoquinolin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-6-cyanoquinolin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc3ccc(C#N)cc3c(Cc3ccc(OC)c(Cl)c3)c2N)CC1.
What is the InChIKey of ethyl 1-[3-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-6-cyanoquinolin-2-yl]piperidine-4-carboxylate?
The InChIKey is ZQHVNFYKQGDIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3/c1-3-34-26(32)18-8-10-31(11-9-18)25-24(29)20(12-16-5-7-23(33-2)21(27)14-16)19-13-17(15-28)4-6-22(19)30-25/h4-7,13-14,18H,3,8-12,29H2,1-2H3.
What are the key properties of ethyl 1-[3-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-6-cyanoquinolin-2-yl]piperidine-4-carboxylate?
ethyl 1-[3-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-6-cyanoquinolin-2-yl]piperidine-4-carboxylate has a molecular weight of 478.98 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-6-cyanoquinolin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 152694766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).