(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enamide;dihydrochloride

C32H31Cl4N5O4 — CID 45263802

IUPAC(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enamide;dihydrochloride
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)nc4)c3Cl)c2n1.Cl.Cl
InChIInChI=1S/C32H29Cl2N5O4.2ClH/c1-20-8-11-22-5-3-6-26(32(22)37-20)43-19-23-24(33)12-13-25(31(23)34)38(2)30(42)18-36-28(40)15-10-21-9-14-27(35-17-21)39-16-4-7-29(39)41;;/h3,5-6,8-15,17H,4,7,16,18-19H2,1-2H3,(H,36,40);2*1H/b15-10+;;
InChIKeyPWAAEAFKHAJRSN-OVWKBUNZSA-N
MW691.44 g/mol
LogP6.59
Rot. Bonds9

About (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enamide;dihydrochloride

(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enamide;dihydrochloride (PubChem CID 45263802) has the molecular formula C32H31Cl4N5O4 and a molecular weight of 691.44 g/mol. Its IUPAC name is (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enamide;dihydrochloride
PubChem CID45263802
Molecular FormulaC32H31Cl4N5O4
Molecular Weight691.44 g/mol
Exact Mass689.11
IUPAC Name(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enamide;dihydrochloride
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)nc4)c3Cl)c2n1.Cl.Cl
InChIInChI=1S/C32H29Cl2N5O4.2ClH/c1-20-8-11-22-5-3-6-26(32(22)37-20)43-19-23-24(33)12-13-25(31(23)34)38(2)30(42)18-36-28(40)15-10-21-9-14-27(35-17-21)39-16-4-7-29(39)41;;/h3,5-6,8-15,17H,4,7,16,18-19H2,1-2H3,(H,36,40);2*1H/b15-10+;;
InChIKeyPWAAEAFKHAJRSN-OVWKBUNZSA-N
XLogP6.59
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.44
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enamide;dihydrochloride?
The IUPAC name of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enamide;dihydrochloride (CID 45263802) is (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enamide;dihydrochloride.
What is the SMILES notation for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enamide;dihydrochloride?
The canonical SMILES for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enamide;dihydrochloride is Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)nc4)c3Cl)c2n1.Cl.Cl.
What is the InChIKey of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enamide;dihydrochloride?
The InChIKey is PWAAEAFKHAJRSN-OVWKBUNZSA-N. The full InChI is InChI=1S/C32H29Cl2N5O4.2ClH/c1-20-8-11-22-5-3-6-26(32(22)37-20)43-19-23-24(33)12-13-25(31(23)34)38(2)30(42)18-36-28(40)15-10-21-9-14-27(35-17-21)39-16-4-7-29(39)41;;/h3,5-6,8-15,17H,4,7,16,18-19H2,1-2H3,(H,36,40);2*1H/b15-10+;;.
What are the key properties of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enamide;dihydrochloride?
(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enamide;dihydrochloride has a molecular weight of 691.44 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enamide;dihydrochloride is sourced from PubChem (CID 45263802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).