4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-5-methyl-1H-pyrrole-2-carboxamide;ethane

C26H34ClN5O2 — CID 142291187

IUPAC4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-5-methyl-1H-pyrrole-2-carboxamide;ethane
SMILESCC.CCN(CC)CC(O)CNC(=O)c1cc(C#Cc2c(N)ncc3ccc(Cl)cc23)c(C)[nH]1
InChIInChI=1S/C24H28ClN5O2.C2H6/c1-4-30(5-2)14-19(31)13-28-24(32)22-10-16(15(3)29-22)7-9-20-21-11-18(25)8-6-17(21)12-27-23(20)26;1-2/h6,8,10-12,19,29,31H,4-5,13-14H2,1-3H3,(H2,26,27)(H,28,32);1-2H3
InChIKeyKVSYNBWJDRWZQE-UHFFFAOYSA-N
MW484.04 g/mol
LogP3.97
Rot. Bonds7

About 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-5-methyl-1H-pyrrole-2-carboxamide;ethane

4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-5-methyl-1H-pyrrole-2-carboxamide;ethane (PubChem CID 142291187) has the molecular formula C26H34ClN5O2 and a molecular weight of 484.04 g/mol. Its IUPAC name is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-5-methyl-1H-pyrrole-2-carboxamide;ethane.

Molecular Properties

Compound Name4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-5-methyl-1H-pyrrole-2-carboxamide;ethane
PubChem CID142291187
Molecular FormulaC26H34ClN5O2
Molecular Weight484.04 g/mol
Exact Mass483.24
IUPAC Name4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-5-methyl-1H-pyrrole-2-carboxamide;ethane
SMILESCC.CCN(CC)CC(O)CNC(=O)c1cc(C#Cc2c(N)ncc3ccc(Cl)cc23)c(C)[nH]1
InChIInChI=1S/C24H28ClN5O2.C2H6/c1-4-30(5-2)14-19(31)13-28-24(32)22-10-16(15(3)29-22)7-9-20-21-11-18(25)8-6-17(21)12-27-23(20)26;1-2/h6,8,10-12,19,29,31H,4-5,13-14H2,1-3H3,(H2,26,27)(H,28,32);1-2H3
InChIKeyKVSYNBWJDRWZQE-UHFFFAOYSA-N
XLogP3.97
TPSA107.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.04
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-5-methyl-1H-pyrrole-2-carboxamide;ethane?
The IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-5-methyl-1H-pyrrole-2-carboxamide;ethane (CID 142291187) is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-5-methyl-1H-pyrrole-2-carboxamide;ethane.
What is the SMILES notation for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-5-methyl-1H-pyrrole-2-carboxamide;ethane?
The canonical SMILES for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-5-methyl-1H-pyrrole-2-carboxamide;ethane is CC.CCN(CC)CC(O)CNC(=O)c1cc(C#Cc2c(N)ncc3ccc(Cl)cc23)c(C)[nH]1.
What is the InChIKey of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-5-methyl-1H-pyrrole-2-carboxamide;ethane?
The InChIKey is KVSYNBWJDRWZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O2.C2H6/c1-4-30(5-2)14-19(31)13-28-24(32)22-10-16(15(3)29-22)7-9-20-21-11-18(25)8-6-17(21)12-27-23(20)26;1-2/h6,8,10-12,19,29,31H,4-5,13-14H2,1-3H3,(H2,26,27)(H,28,32);1-2H3.
What are the key properties of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-5-methyl-1H-pyrrole-2-carboxamide;ethane?
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-5-methyl-1H-pyrrole-2-carboxamide;ethane has a molecular weight of 484.04 g/mol, XLogP of 3.97, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-5-methyl-1H-pyrrole-2-carboxamide;ethane is sourced from PubChem (CID 142291187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).