(E)-3-(6-amino-3-pyridinyl)-N-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide

C30H25Cl2N5O2 — CID 18321779

About (E)-3-(6-amino-3-pyridinyl)-N-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide (PubChem CID 18321779) has the molecular formula C30H25Cl2N5O2 and a molecular weight of 558.47 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(6-amino-3-pyridinyl)-N-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide
• PubChem CID: 18321779
• Molecular Formula: C30H25Cl2N5O2
• Molecular Weight: 558.47 g/mol
• Exact Mass: 557.14
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide
• SMILES: Cc1ccc2cccc(OCc3c(Cl)ccc(-n4cccc4CNC(=O)/C=C/c4ccc(N)nc4)c3Cl)c2n1
• InChI: InChI=1S/C30H25Cl2N5O2/c1-19-7-10-21-4-2-6-26(30(21)36-19)39-18-23-24(31)11-12-25(29(23)32)37-15-3-5-22(37)17-35-28(38)14-9-20-8-13-27(33)34-16-20/h2-16H,17-18H2,1H3,(H2,33,34)(H,35,38)/b14-9+
• InChIKey: JEICKUPBJHFUEP-NTEUORMPSA-N
• XLogP: 6.53
• TPSA: 95.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.47
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide (CID 18321779) is (E)-3-(6-amino-3-pyridinyl)-N-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide is Cc1ccc2cccc(OCc3c(Cl)ccc(-n4cccc4CNC(=O)/C=C/c4ccc(N)nc4)c3Cl)c2n1.

What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide?

The InChIKey is JEICKUPBJHFUEP-NTEUORMPSA-N. The full InChI is InChI=1S/C30H25Cl2N5O2/c1-19-7-10-21-4-2-6-26(30(21)36-19)39-18-23-24(31)11-12-25(29(23)32)37-15-3-5-22(37)17-35-28(38)14-9-20-8-13-27(33)34-16-20/h2-16H,17-18H2,1H3,(H2,33,34)(H,35,38)/b14-9+.

What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide?

(E)-3-(6-amino-3-pyridinyl)-N-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide has a molecular weight of 558.47 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-amino-3-pyridinyl)-N-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 18321779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).