(Z,2E)-5-(3-chloroquinolin-6-yl)-2-ethylidene-4-(methylideneamino)-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pent-3-enamide

C33H34ClN5O2 — CID 137385999

IUPAC(Z,2E)-5-(3-chloroquinolin-6-yl)-2-ethylidene-4-(methylideneamino)-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pent-3-enamide
SMILESC=N/C(=C\C(=C/C)C(=O)NCc1ccc(NCCOCc2ccccc2)nc1C)Cc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C33H34ClN5O2/c1-4-26(19-30(35-3)17-25-10-12-31-28(16-25)18-29(34)21-37-31)33(40)38-20-27-11-13-32(39-23(27)2)36-14-15-41-22-24-8-6-5-7-9-24/h4-13,16,18-19,21H,3,14-15,17,20,22H2,1-2H3,(H,36,39)(H,38,40)/b26-4+,30-19-
InChIKeyWCOQFDGVSVJHLB-JNYNLZKDSA-N
MW568.12 g/mol
LogP6.61
Rot. Bonds13

About (Z,2E)-5-(3-chloroquinolin-6-yl)-2-ethylidene-4-(methylideneamino)-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pent-3-enamide

(Z,2E)-5-(3-chloroquinolin-6-yl)-2-ethylidene-4-(methylideneamino)-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pent-3-enamide (PubChem CID 137385999) has the molecular formula C33H34ClN5O2 and a molecular weight of 568.12 g/mol. Its IUPAC name is (Z,2E)-5-(3-chloroquinolin-6-yl)-2-ethylidene-4-(methylideneamino)-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pent-3-enamide.

Molecular Properties

Compound Name(Z,2E)-5-(3-chloroquinolin-6-yl)-2-ethylidene-4-(methylideneamino)-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pent-3-enamide
PubChem CID137385999
Molecular FormulaC33H34ClN5O2
Molecular Weight568.12 g/mol
Exact Mass567.24
IUPAC Name(Z,2E)-5-(3-chloroquinolin-6-yl)-2-ethylidene-4-(methylideneamino)-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pent-3-enamide
SMILESC=N/C(=C\C(=C/C)C(=O)NCc1ccc(NCCOCc2ccccc2)nc1C)Cc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C33H34ClN5O2/c1-4-26(19-30(35-3)17-25-10-12-31-28(16-25)18-29(34)21-37-31)33(40)38-20-27-11-13-32(39-23(27)2)36-14-15-41-22-24-8-6-5-7-9-24/h4-13,16,18-19,21H,3,14-15,17,20,22H2,1-2H3,(H,36,39)(H,38,40)/b26-4+,30-19-
InChIKeyWCOQFDGVSVJHLB-JNYNLZKDSA-N
XLogP6.61
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.12
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z,2E)-5-(3-chloroquinolin-6-yl)-2-ethylidene-4-(methylideneamino)-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pent-3-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z,2E)-5-(3-chloroquinolin-6-yl)-2-ethylidene-4-(methylideneamino)-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pent-3-enamide?
The IUPAC name of (Z,2E)-5-(3-chloroquinolin-6-yl)-2-ethylidene-4-(methylideneamino)-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pent-3-enamide (CID 137385999) is (Z,2E)-5-(3-chloroquinolin-6-yl)-2-ethylidene-4-(methylideneamino)-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pent-3-enamide.
What is the SMILES notation for (Z,2E)-5-(3-chloroquinolin-6-yl)-2-ethylidene-4-(methylideneamino)-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pent-3-enamide?
The canonical SMILES for (Z,2E)-5-(3-chloroquinolin-6-yl)-2-ethylidene-4-(methylideneamino)-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pent-3-enamide is C=N/C(=C\C(=C/C)C(=O)NCc1ccc(NCCOCc2ccccc2)nc1C)Cc1ccc2ncc(Cl)cc2c1.
What is the InChIKey of (Z,2E)-5-(3-chloroquinolin-6-yl)-2-ethylidene-4-(methylideneamino)-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pent-3-enamide?
The InChIKey is WCOQFDGVSVJHLB-JNYNLZKDSA-N. The full InChI is InChI=1S/C33H34ClN5O2/c1-4-26(19-30(35-3)17-25-10-12-31-28(16-25)18-29(34)21-37-31)33(40)38-20-27-11-13-32(39-23(27)2)36-14-15-41-22-24-8-6-5-7-9-24/h4-13,16,18-19,21H,3,14-15,17,20,22H2,1-2H3,(H,36,39)(H,38,40)/b26-4+,30-19-.
What are the key properties of (Z,2E)-5-(3-chloroquinolin-6-yl)-2-ethylidene-4-(methylideneamino)-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pent-3-enamide?
(Z,2E)-5-(3-chloroquinolin-6-yl)-2-ethylidene-4-(methylideneamino)-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pent-3-enamide has a molecular weight of 568.12 g/mol, XLogP of 6.61, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-5-(3-chloroquinolin-6-yl)-2-ethylidene-4-(methylideneamino)-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pent-3-enamide is sourced from PubChem (CID 137385999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).