(E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis(2-oxopyrrolidin-1-yl)phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide;hydrochloride

C43H43ClN6O5 — CID 45262256

IUPAC(E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis(2-oxopyrrolidin-1-yl)phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide;hydrochloride
SMILESCc1ccc2cccc(OCc3c(N4CCCC4=O)ccc(-n4cccc4CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3N3CCCC3=O)c2n1.Cl
InChIInChI=1S/C43H42N6O5.ClH/c1-29-13-17-31-7-2-9-37(42(31)45-29)54-28-34-35(48-25-5-11-40(48)52)20-21-36(43(34)49-26-6-12-41(49)53)46-23-3-8-33(46)27-44-38(50)22-16-30-14-18-32(19-15-30)47-24-4-10-39(47)51;/h2-3,7-9,13-23H,4-6,10-12,24-28H2,1H3,(H,44,50);1H/b22-16+;
InChIKeyFELHVZRTSZIUKF-YHLMHSEJSA-N
MW759.31 g/mol
LogP7.04
Rot. Bonds11

About (E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis(2-oxopyrrolidin-1-yl)phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide;hydrochloride

(E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis(2-oxopyrrolidin-1-yl)phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide;hydrochloride (PubChem CID 45262256) has the molecular formula C43H43ClN6O5 and a molecular weight of 759.31 g/mol. Its IUPAC name is (E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis(2-oxopyrrolidin-1-yl)phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis(2-oxopyrrolidin-1-yl)phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide;hydrochloride
PubChem CID45262256
Molecular FormulaC43H43ClN6O5
Molecular Weight759.31 g/mol
Exact Mass758.30
IUPAC Name(E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis(2-oxopyrrolidin-1-yl)phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide;hydrochloride
SMILESCc1ccc2cccc(OCc3c(N4CCCC4=O)ccc(-n4cccc4CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3N3CCCC3=O)c2n1.Cl
InChIInChI=1S/C43H42N6O5.ClH/c1-29-13-17-31-7-2-9-37(42(31)45-29)54-28-34-35(48-25-5-11-40(48)52)20-21-36(43(34)49-26-6-12-41(49)53)46-23-3-8-33(46)27-44-38(50)22-16-30-14-18-32(19-15-30)47-24-4-10-39(47)51;/h2-3,7-9,13-23H,4-6,10-12,24-28H2,1H3,(H,44,50);1H/b22-16+;
InChIKeyFELHVZRTSZIUKF-YHLMHSEJSA-N
XLogP7.04
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.31
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis(2-oxopyrrolidin-1-yl)phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis(2-oxopyrrolidin-1-yl)phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis(2-oxopyrrolidin-1-yl)phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide;hydrochloride (CID 45262256) is (E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis(2-oxopyrrolidin-1-yl)phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis(2-oxopyrrolidin-1-yl)phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis(2-oxopyrrolidin-1-yl)phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide;hydrochloride is Cc1ccc2cccc(OCc3c(N4CCCC4=O)ccc(-n4cccc4CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3N3CCCC3=O)c2n1.Cl.
What is the InChIKey of (E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis(2-oxopyrrolidin-1-yl)phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide;hydrochloride?
The InChIKey is FELHVZRTSZIUKF-YHLMHSEJSA-N. The full InChI is InChI=1S/C43H42N6O5.ClH/c1-29-13-17-31-7-2-9-37(42(31)45-29)54-28-34-35(48-25-5-11-40(48)52)20-21-36(43(34)49-26-6-12-41(49)53)46-23-3-8-33(46)27-44-38(50)22-16-30-14-18-32(19-15-30)47-24-4-10-39(47)51;/h2-3,7-9,13-23H,4-6,10-12,24-28H2,1H3,(H,44,50);1H/b22-16+;.
What are the key properties of (E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis(2-oxopyrrolidin-1-yl)phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide;hydrochloride?
(E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis(2-oxopyrrolidin-1-yl)phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide;hydrochloride has a molecular weight of 759.31 g/mol, XLogP of 7.04, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis(2-oxopyrrolidin-1-yl)phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 45262256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).