N-[2-oxo-2-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]amino]ethyl]-1-phenylcyclopropane-1-carboxamide

C24H21N5O2 — CID 59224427

IUPACN-[2-oxo-2-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]amino]ethyl]-1-phenylcyclopropane-1-carboxamide
SMILESO=C(CNC(=O)C1(c2ccccc2)CC1)Nc1cc2cc(-c3cn[nH]c3)ccc2cn1
InChIInChI=1S/C24H21N5O2/c30-22(15-26-23(31)24(8-9-24)20-4-2-1-3-5-20)29-21-11-18-10-16(19-13-27-28-14-19)6-7-17(18)12-25-21/h1-7,10-14H,8-9,15H2,(H,26,31)(H,27,28)(H,25,29,30)
InChIKeyBRSPEBGYJRJVDE-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.41
Rot. Bonds6

About N-[2-oxo-2-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]amino]ethyl]-1-phenylcyclopropane-1-carboxamide

N-[2-oxo-2-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]amino]ethyl]-1-phenylcyclopropane-1-carboxamide (PubChem CID 59224427) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is N-[2-oxo-2-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]amino]ethyl]-1-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]amino]ethyl]-1-phenylcyclopropane-1-carboxamide
PubChem CID59224427
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC NameN-[2-oxo-2-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]amino]ethyl]-1-phenylcyclopropane-1-carboxamide
SMILESO=C(CNC(=O)C1(c2ccccc2)CC1)Nc1cc2cc(-c3cn[nH]c3)ccc2cn1
InChIInChI=1S/C24H21N5O2/c30-22(15-26-23(31)24(8-9-24)20-4-2-1-3-5-20)29-21-11-18-10-16(19-13-27-28-14-19)6-7-17(18)12-25-21/h1-7,10-14H,8-9,15H2,(H,26,31)(H,27,28)(H,25,29,30)
InChIKeyBRSPEBGYJRJVDE-UHFFFAOYSA-N
XLogP3.41
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]amino]ethyl]-1-phenylcyclopropane-1-carboxamide?
The IUPAC name of N-[2-oxo-2-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]amino]ethyl]-1-phenylcyclopropane-1-carboxamide (CID 59224427) is N-[2-oxo-2-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]amino]ethyl]-1-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-oxo-2-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]amino]ethyl]-1-phenylcyclopropane-1-carboxamide?
The canonical SMILES for N-[2-oxo-2-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]amino]ethyl]-1-phenylcyclopropane-1-carboxamide is O=C(CNC(=O)C1(c2ccccc2)CC1)Nc1cc2cc(-c3cn[nH]c3)ccc2cn1.
What is the InChIKey of N-[2-oxo-2-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]amino]ethyl]-1-phenylcyclopropane-1-carboxamide?
The InChIKey is BRSPEBGYJRJVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c30-22(15-26-23(31)24(8-9-24)20-4-2-1-3-5-20)29-21-11-18-10-16(19-13-27-28-14-19)6-7-17(18)12-25-21/h1-7,10-14H,8-9,15H2,(H,26,31)(H,27,28)(H,25,29,30).
What are the key properties of N-[2-oxo-2-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]amino]ethyl]-1-phenylcyclopropane-1-carboxamide?
N-[2-oxo-2-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]amino]ethyl]-1-phenylcyclopropane-1-carboxamide has a molecular weight of 411.47 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]amino]ethyl]-1-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 59224427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).