N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide

C25H30N4O2 — CID 10895039

IUPACN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cn2)CC1
InChIInChI=1S/C25H30N4O2/c1-31-24-11-5-4-10-23(24)29-16-14-28(15-17-29)13-7-6-12-26-25(30)22-18-20-8-2-3-9-21(20)19-27-22/h2-5,8-11,18-19H,6-7,12-17H2,1H3,(H,26,30)
InChIKeyINDXRHKLECFZHX-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.58
Rot. Bonds8

About N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide

N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide (PubChem CID 10895039) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
PubChem CID10895039
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC NameN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cn2)CC1
InChIInChI=1S/C25H30N4O2/c1-31-24-11-5-4-10-23(24)29-16-14-28(15-17-29)13-7-6-12-26-25(30)22-18-20-8-2-3-9-21(20)19-27-22/h2-5,8-11,18-19H,6-7,12-17H2,1H3,(H,26,30)
InChIKeyINDXRHKLECFZHX-UHFFFAOYSA-N
XLogP3.58
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyridine-2-carboxamide
CID 45560410
Ave-0118
CID 9811357
N-{2-(4-Methoxy-phenyl)-1-[(pyridin-3-ylmethyl)-carbamoyl]-vinyl}-benzamide
CID 5442665
GR-125743
CID 5311130
N-(4-(4-(2-Methoxyphenyl)piperazin-1-yl)butyl)-1H-indole-2-carboxamide
CID 10454026
3-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carboxylic acid amide
CID 11165673
2-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 11732785
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-4-pyridin-2-ylbenzamide
CID 44427818
N-[(5,6-dimethoxy-2-pyridinyl)methyl]-2-(5-methyl-3-pyridinyl)-5-phenylpyridine-4-carboxamide
CID 46190694
N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-methyl-3-pyridinyl)-2-phenylbenzamide
CID 46195690
N-[2-(4-methoxyphenyl)ethyl]quinoline-2-carboxamide
CID 2093012
[3H]GR 125,743
CID 53321959

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide?
The IUPAC name of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide (CID 10895039) is N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide is COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cn2)CC1.
What is the InChIKey of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide?
The InChIKey is INDXRHKLECFZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-31-24-11-5-4-10-23(24)29-16-14-28(15-17-29)13-7-6-12-26-25(30)22-18-20-8-2-3-9-21(20)19-27-22/h2-5,8-11,18-19H,6-7,12-17H2,1H3,(H,26,30).
What are the key properties of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide?
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide has a molecular weight of 418.54 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 10895039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).