N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-pyrrol-1-ylbenzamide

C25H25N5O — CID 166382537

IUPACN-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-pyrrol-1-ylbenzamide
SMILESCN1CCN(c2ccc(NC(=O)c3ccccc3-n3cccc3)c3cnccc23)CC1
InChIInChI=1S/C25H25N5O/c1-28-14-16-30(17-15-28)24-9-8-22(21-18-26-11-10-19(21)24)27-25(31)20-6-2-3-7-23(20)29-12-4-5-13-29/h2-13,18H,14-17H2,1H3,(H,27,31)
InChIKeyPEODDNDFLYEHPT-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.03
Rot. Bonds4

About N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-pyrrol-1-ylbenzamide

N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-pyrrol-1-ylbenzamide (PubChem CID 166382537) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-pyrrol-1-ylbenzamide
PubChem CID166382537
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC NameN-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-pyrrol-1-ylbenzamide
SMILESCN1CCN(c2ccc(NC(=O)c3ccccc3-n3cccc3)c3cnccc23)CC1
InChIInChI=1S/C25H25N5O/c1-28-14-16-30(17-15-28)24-9-8-22(21-18-26-11-10-19(21)24)27-25(31)20-6-2-3-7-23(20)29-12-4-5-13-29/h2-13,18H,14-17H2,1H3,(H,27,31)
InChIKeyPEODDNDFLYEHPT-UHFFFAOYSA-N
XLogP4.03
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-(triazol-1-yl)benzamide
CID 166382545
2-iodo-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
CID 25413509
2-(2-amino-2-oxoethyl)sulfanyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
CID 37314091
3-(3-but-3-ynyldiazirin-3-yl)-N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]propanamide
CID 166418145
4-methyl-N-(5-piperidin-1-ylisoquinolin-8-yl)-1,3-thiazole-5-carboxamide
CID 55706633
4-methylsulfonyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
CID 17472994
2-methoxy-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 935026
2-(9-oxoacridin-10-yl)-N-(5-piperidin-1-ylisoquinolin-8-yl)acetamide
CID 55501395
3,3-dicyclopropyl-N-(5-piperidin-1-ylisoquinolin-8-yl)prop-2-enamide
CID 71889673
(3S)-1-oxo-N-(5-piperidin-1-ylisoquinolin-8-yl)-3,4-dihydroisochromene-3-carboxamide
CID 25393800
2-ethoxy-N-[2-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
CID 18189885
N-[4-oxo-4-[(5-piperidin-1-ylisoquinolin-8-yl)amino]butyl]benzamide
CID 39235528

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-pyrrol-1-ylbenzamide?
The IUPAC name of N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-pyrrol-1-ylbenzamide (CID 166382537) is N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-pyrrol-1-ylbenzamide is CN1CCN(c2ccc(NC(=O)c3ccccc3-n3cccc3)c3cnccc23)CC1.
What is the InChIKey of N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-pyrrol-1-ylbenzamide?
The InChIKey is PEODDNDFLYEHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O/c1-28-14-16-30(17-15-28)24-9-8-22(21-18-26-11-10-19(21)24)27-25(31)20-6-2-3-7-23(20)29-12-4-5-13-29/h2-13,18H,14-17H2,1H3,(H,27,31).
What are the key properties of N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-pyrrol-1-ylbenzamide?
N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-pyrrol-1-ylbenzamide has a molecular weight of 411.51 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-pyrrol-1-ylbenzamide is sourced from PubChem (CID 166382537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).