N-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-pyridinyl]butanamide

C24H29N5O — CID 22503376

IUPACN-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-pyridinyl]butanamide
SMILESCCCC(=O)Nc1ccc(-c2cc3ccccc3c(N3CCN(CC)CC3)n2)cn1
InChIInChI=1S/C24H29N5O/c1-3-7-23(30)27-22-11-10-19(17-25-22)21-16-18-8-5-6-9-20(18)24(26-21)29-14-12-28(4-2)13-15-29/h5-6,8-11,16-17H,3-4,7,12-15H2,1-2H3,(H,25,27,30)
InChIKeyUQBRUIVZHIQWFG-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.18
Rot. Bonds6

About N-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-pyridinyl]butanamide

N-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-pyridinyl]butanamide (PubChem CID 22503376) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is N-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-pyridinyl]butanamide.

Molecular Properties

Compound NameN-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-pyridinyl]butanamide
PubChem CID22503376
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC NameN-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-pyridinyl]butanamide
SMILESCCCC(=O)Nc1ccc(-c2cc3ccccc3c(N3CCN(CC)CC3)n2)cn1
InChIInChI=1S/C24H29N5O/c1-3-7-23(30)27-22-11-10-19(17-25-22)21-16-18-8-5-6-9-20(18)24(26-21)29-14-12-28(4-2)13-15-29/h5-6,8-11,16-17H,3-4,7,12-15H2,1-2H3,(H,25,27,30)
InChIKeyUQBRUIVZHIQWFG-UHFFFAOYSA-N
XLogP4.18
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-pyridinyl]butanamide?
The IUPAC name of N-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-pyridinyl]butanamide (CID 22503376) is N-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-pyridinyl]butanamide.
What is the SMILES notation for N-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-pyridinyl]butanamide?
The canonical SMILES for N-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-pyridinyl]butanamide is CCCC(=O)Nc1ccc(-c2cc3ccccc3c(N3CCN(CC)CC3)n2)cn1.
What is the InChIKey of N-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-pyridinyl]butanamide?
The InChIKey is UQBRUIVZHIQWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c1-3-7-23(30)27-22-11-10-19(17-25-22)21-16-18-8-5-6-9-20(18)24(26-21)29-14-12-28(4-2)13-15-29/h5-6,8-11,16-17H,3-4,7,12-15H2,1-2H3,(H,25,27,30).
What are the key properties of N-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-pyridinyl]butanamide?
N-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-pyridinyl]butanamide has a molecular weight of 403.53 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-pyridinyl]butanamide is sourced from PubChem (CID 22503376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).