(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide

C30H33ClN4O2 — CID 122489358

IUPAC(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide
SMILESCCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(Cl)c2n1)c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C30H33ClN4O2/c1-2-7-28(22-11-14-26(15-12-22)37-19-18-35-16-4-3-5-17-35)34-30(36)24(21-32)20-25-13-10-23-8-6-9-27(31)29(23)33-25/h6,8-15,20,28H,2-5,7,16-19H2,1H3,(H,34,36)/b24-20+
InChIKeyABIQBNZJUIINQD-HIXSDJFHSA-N
MW517.07 g/mol
LogP6.32
Rot. Bonds10

About (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide

(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide (PubChem CID 122489358) has the molecular formula C30H33ClN4O2 and a molecular weight of 517.07 g/mol. Its IUPAC name is (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide
PubChem CID122489358
Molecular FormulaC30H33ClN4O2
Molecular Weight517.07 g/mol
Exact Mass516.23
IUPAC Name(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide
SMILESCCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(Cl)c2n1)c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C30H33ClN4O2/c1-2-7-28(22-11-14-26(15-12-22)37-19-18-35-16-4-3-5-17-35)34-30(36)24(21-32)20-25-13-10-23-8-6-9-27(31)29(23)33-25/h6,8-15,20,28H,2-5,7,16-19H2,1H3,(H,34,36)/b24-20+
InChIKeyABIQBNZJUIINQD-HIXSDJFHSA-N
XLogP6.32
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.07
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide?
The IUPAC name of (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide (CID 122489358) is (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide?
The canonical SMILES for (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide is CCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(Cl)c2n1)c1ccc(OCCN2CCCCC2)cc1.
What is the InChIKey of (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide?
The InChIKey is ABIQBNZJUIINQD-HIXSDJFHSA-N. The full InChI is InChI=1S/C30H33ClN4O2/c1-2-7-28(22-11-14-26(15-12-22)37-19-18-35-16-4-3-5-17-35)34-30(36)24(21-32)20-25-13-10-23-8-6-9-27(31)29(23)33-25/h6,8-15,20,28H,2-5,7,16-19H2,1H3,(H,34,36)/b24-20+.
What are the key properties of (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide?
(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide has a molecular weight of 517.07 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide is sourced from PubChem (CID 122489358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).