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

C35H30Cl2N4O3 — CID 10722608

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

(E)-N-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (PubChem CID 10722608) has the molecular formula C35H30Cl2N4O3 and a molecular weight of 625.56 g/mol. Its IUPAC name is (E)-N-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 10722608
• Molecular Formula: C35H30Cl2N4O3
• Molecular Weight: 625.56 g/mol
• Exact Mass: 624.17
• IUPAC Name: (E)-N-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
• SMILES: Cc1ccc2cccc(OCc3c(Cl)ccc(-n4cccc4CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3Cl)c2n1
• InChI: InChI=1S/C35H30Cl2N4O3/c1-23-9-13-25-5-2-7-31(35(25)39-23)44-22-28-29(36)16-17-30(34(28)37)40-19-3-6-27(40)21-38-32(42)18-12-24-10-14-26(15-11-24)41-20-4-8-33(41)43/h2-3,5-7,9-19H,4,8,20-22H2,1H3,(H,38,42)/b18-12+
• InChIKey: DHPRTVKJGMORFF-LDADJPATSA-N
• XLogP: 7.68
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.56
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (CID 10722608) is (E)-N-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is Cc1ccc2cccc(OCc3c(Cl)ccc(-n4cccc4CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3Cl)c2n1.

What is the InChIKey of (E)-N-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?

The InChIKey is DHPRTVKJGMORFF-LDADJPATSA-N. The full InChI is InChI=1S/C35H30Cl2N4O3/c1-23-9-13-25-5-2-7-31(35(25)39-23)44-22-28-29(36)16-17-30(34(28)37)40-19-3-6-27(40)21-38-32(42)18-12-24-10-14-26(15-11-24)41-20-4-8-33(41)43/h2-3,5-7,9-19H,4,8,20-22H2,1H3,(H,38,42)/b18-12+.

What are the key properties of (E)-N-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?

(E)-N-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 625.56 g/mol, XLogP of 7.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 10722608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).