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

C25H30N4O2 — CID 11567928

IUPACN-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
SMILESCOc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4cn3)CC2)c1
InChIInChI=1S/C25H30N4O2/c1-31-23-10-6-9-22(18-23)29-15-13-28(14-16-29)12-5-4-11-26-25(30)24-17-20-7-2-3-8-21(20)19-27-24/h2-3,6-10,17-19H,4-5,11-16H2,1H3,(H,26,30)
InChIKeyVJMYWLHHQXMODZ-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.58
Rot. Bonds8

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

N-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide (PubChem CID 11567928) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
PubChem CID11567928
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC NameN-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
SMILESCOc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4cn3)CC2)c1
InChIInChI=1S/C25H30N4O2/c1-31-23-10-6-9-22(18-23)29-15-13-28(14-16-29)12-5-4-11-26-25(30)24-17-20-7-2-3-8-21(20)19-27-24/h2-3,6-10,17-19H,4-5,11-16H2,1H3,(H,26,30)
InChIKeyVJMYWLHHQXMODZ-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

Ave-0118
CID 9811357
N-{2-(4-Methoxy-phenyl)-1-[(pyridin-3-ylmethyl)-carbamoyl]-vinyl}-benzamide
CID 5442665
4-[(3-Methoxyphenyl)amino]-2-Phenyl-7,8-Dihydro-1,6-Naphthyridin-5(6h)-One
CID 53493858
N-Cyclopropyl-6-[(7-methoxy-4-quinolinyl)oxy]-1-naphthalenecarboxamide
CID 11383525
N-(3-methoxy-4-methylphenyl)picolinamide
CID 44191178
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-4-pyridin-2-ylbenzamide
CID 44427818
N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-methyl-3-pyridinyl)-2-phenylbenzamide
CID 46195690
3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide
CID 53493993
N-[2-(dimethylamino)ethyl]-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide
CID 53493995
N-[2-(4-methoxyphenyl)ethyl]quinoline-2-carboxamide
CID 2093012
1-(3-methoxyphenyl)-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801212
Quinoline derivative 3
CID 89554768

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide?
The IUPAC name of N-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide (CID 11567928) is N-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide is COc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4cn3)CC2)c1.
What is the InChIKey of N-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide?
The InChIKey is VJMYWLHHQXMODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-31-23-10-6-9-22(18-23)29-15-13-28(14-16-29)12-5-4-11-26-25(30)24-17-20-7-2-3-8-21(20)19-27-24/h2-3,6-10,17-19H,4-5,11-16H2,1H3,(H,26,30).
What are the key properties of N-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide?
N-[4-[4-(3-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-(3-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 11567928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).