N-(3-ethoxypropyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide

C25H29FN4O2 — CID 53102347

IUPACN-(3-ethoxypropyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
SMILESCCOCCCNC(=O)c1ccc2ccnc(N3CCN(c4ccc(F)cc4)CC3)c2c1
InChIInChI=1S/C25H29FN4O2/c1-2-32-17-3-11-28-25(31)20-5-4-19-10-12-27-24(23(19)18-20)30-15-13-29(14-16-30)22-8-6-21(26)7-9-22/h4-10,12,18H,2-3,11,13-17H2,1H3,(H,28,31)
InChIKeyGELJWMXJKUBCQK-UHFFFAOYSA-N
MW436.53 g/mol
LogP3.86
Rot. Bonds8

About N-(3-ethoxypropyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide

N-(3-ethoxypropyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide (PubChem CID 53102347) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
PubChem CID53102347
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC NameN-(3-ethoxypropyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
SMILESCCOCCCNC(=O)c1ccc2ccnc(N3CCN(c4ccc(F)cc4)CC3)c2c1
InChIInChI=1S/C25H29FN4O2/c1-2-32-17-3-11-28-25(31)20-5-4-19-10-12-27-24(23(19)18-20)30-15-13-29(14-16-30)22-8-6-21(26)7-9-22/h4-10,12,18H,2-3,11,13-17H2,1H3,(H,28,31)
InChIKeyGELJWMXJKUBCQK-UHFFFAOYSA-N
XLogP3.86
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.86
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-[(4-ethylphenyl)methyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53102370
N-(3-ethoxypropyl)-2-fluoropyridine-4-carboxamide
CID 61292678
N-(3-fluoro-4-methylphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53102270
1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-pyrrolidin-1-ylbutyl)isoquinoline-7-carboxamide
CID 53102325
3,4-diethoxy-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]benzamide
CID 42224898
N-(3-ethoxypropyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 134038228
1-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-7-carboxamide
CID 53102384
N-[(3R)-3-(azepan-1-yl)butyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
CID 95082723
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
CID 53102444
N-[(3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
CID 53102427
N-benzyl-1-[4-(2-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53102372
1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(furan-2-ylmethyl)isoquinoline-7-carboxamide
CID 53102297

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide?
The IUPAC name of N-(3-ethoxypropyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide (CID 53102347) is N-(3-ethoxypropyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide.
What is the SMILES notation for N-(3-ethoxypropyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide?
The canonical SMILES for N-(3-ethoxypropyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide is CCOCCCNC(=O)c1ccc2ccnc(N3CCN(c4ccc(F)cc4)CC3)c2c1.
What is the InChIKey of N-(3-ethoxypropyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide?
The InChIKey is GELJWMXJKUBCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-2-32-17-3-11-28-25(31)20-5-4-19-10-12-27-24(23(19)18-20)30-15-13-29(14-16-30)22-8-6-21(26)7-9-22/h4-10,12,18H,2-3,11,13-17H2,1H3,(H,28,31).
What are the key properties of N-(3-ethoxypropyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide?
N-(3-ethoxypropyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide has a molecular weight of 436.53 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide is sourced from PubChem (CID 53102347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).