(E)-3-[1-amino-7-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]isoquinolin-6-yl]prop-2-enoic acid

C25H27N5O4 — CID 22631379

IUPAC(E)-3-[1-amino-7-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]isoquinolin-6-yl]prop-2-enoic acid
SMILESNc1nccc2cc(/C=C/C(=O)O)c(OCCNC(=O)C3CCN(c4ccncc4)CC3)cc12
InChIInChI=1S/C25H27N5O4/c26-24-21-16-22(19(1-2-23(31)32)15-18(21)3-10-28-24)34-14-11-29-25(33)17-6-12-30(13-7-17)20-4-8-27-9-5-20/h1-5,8-10,15-17H,6-7,11-14H2,(H2,26,28)(H,29,33)(H,31,32)/b2-1+
InChIKeyGBIWFVNZPCYQBG-OWOJBTEDSA-N
MW461.52 g/mol
LogP2.72
Rot. Bonds8

About (E)-3-[1-amino-7-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]isoquinolin-6-yl]prop-2-enoic acid

(E)-3-[1-amino-7-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]isoquinolin-6-yl]prop-2-enoic acid (PubChem CID 22631379) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is (E)-3-[1-amino-7-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]isoquinolin-6-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-amino-7-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]isoquinolin-6-yl]prop-2-enoic acid
PubChem CID22631379
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name(E)-3-[1-amino-7-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]isoquinolin-6-yl]prop-2-enoic acid
SMILESNc1nccc2cc(/C=C/C(=O)O)c(OCCNC(=O)C3CCN(c4ccncc4)CC3)cc12
InChIInChI=1S/C25H27N5O4/c26-24-21-16-22(19(1-2-23(31)32)15-18(21)3-10-28-24)34-14-11-29-25(33)17-6-12-30(13-7-17)20-4-8-27-9-5-20/h1-5,8-10,15-17H,6-7,11-14H2,(H2,26,28)(H,29,33)(H,31,32)/b2-1+
InChIKeyGBIWFVNZPCYQBG-OWOJBTEDSA-N
XLogP2.72
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-amino-7-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]isoquinolin-6-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-amino-7-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]isoquinolin-6-yl]prop-2-enoic acid (CID 22631379) is (E)-3-[1-amino-7-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]isoquinolin-6-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-amino-7-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]isoquinolin-6-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-amino-7-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]isoquinolin-6-yl]prop-2-enoic acid is Nc1nccc2cc(/C=C/C(=O)O)c(OCCNC(=O)C3CCN(c4ccncc4)CC3)cc12.
What is the InChIKey of (E)-3-[1-amino-7-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]isoquinolin-6-yl]prop-2-enoic acid?
The InChIKey is GBIWFVNZPCYQBG-OWOJBTEDSA-N. The full InChI is InChI=1S/C25H27N5O4/c26-24-21-16-22(19(1-2-23(31)32)15-18(21)3-10-28-24)34-14-11-29-25(33)17-6-12-30(13-7-17)20-4-8-27-9-5-20/h1-5,8-10,15-17H,6-7,11-14H2,(H2,26,28)(H,29,33)(H,31,32)/b2-1+.
What are the key properties of (E)-3-[1-amino-7-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]isoquinolin-6-yl]prop-2-enoic acid?
(E)-3-[1-amino-7-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]isoquinolin-6-yl]prop-2-enoic acid has a molecular weight of 461.52 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-amino-7-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]isoquinolin-6-yl]prop-2-enoic acid is sourced from PubChem (CID 22631379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).