N-[(4-ethylphenyl)methyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide

C29H29FN4O — CID 53102370

IUPACN-[(4-ethylphenyl)methyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
SMILESCCc1ccc(CNC(=O)c2ccc3ccnc(N4CCN(c5ccc(F)cc5)CC4)c3c2)cc1
InChIInChI=1S/C29H29FN4O/c1-2-21-3-5-22(6-4-21)20-32-29(35)24-8-7-23-13-14-31-28(27(23)19-24)34-17-15-33(16-18-34)26-11-9-25(30)10-12-26/h3-14,19H,2,15-18,20H2,1H3,(H,32,35)
InChIKeyJIOLZLRXUCBWPR-UHFFFAOYSA-N
MW468.58 g/mol
LogP5.19
Rot. Bonds6

About N-[(4-ethylphenyl)methyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide

N-[(4-ethylphenyl)methyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide (PubChem CID 53102370) has the molecular formula C29H29FN4O and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
PubChem CID53102370
Molecular FormulaC29H29FN4O
Molecular Weight468.58 g/mol
Exact Mass468.23
IUPAC NameN-[(4-ethylphenyl)methyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
SMILESCCc1ccc(CNC(=O)c2ccc3ccnc(N4CCN(c5ccc(F)cc5)CC4)c3c2)cc1
InChIInChI=1S/C29H29FN4O/c1-2-21-3-5-22(6-4-21)20-32-29(35)24-8-7-23-13-14-31-28(27(23)19-24)34-17-15-33(16-18-34)26-11-9-25(30)10-12-26/h3-14,19H,2,15-18,20H2,1H3,(H,32,35)
InChIKeyJIOLZLRXUCBWPR-UHFFFAOYSA-N
XLogP5.19
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-ethoxypropyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53102347
N-benzyl-1-[4-(2-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53102372
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
1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(furan-2-ylmethyl)isoquinoline-7-carboxamide
CID 53102297
N-benzyl-6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxamide
CID 109155580
N-[(4-fluorophenyl)methyl]-4-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide
CID 109211394
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
4-ethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]benzamide
CID 42224820
N-[(4-fluorophenyl)methyl]quinoline-6-carboxamide
CID 59192191
N-[(3R)-3-(azepan-1-yl)butyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
CID 95082723

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide?
The IUPAC name of N-[(4-ethylphenyl)methyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide (CID 53102370) is N-[(4-ethylphenyl)methyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide is CCc1ccc(CNC(=O)c2ccc3ccnc(N4CCN(c5ccc(F)cc5)CC4)c3c2)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide?
The InChIKey is JIOLZLRXUCBWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O/c1-2-21-3-5-22(6-4-21)20-32-29(35)24-8-7-23-13-14-31-28(27(23)19-24)34-17-15-33(16-18-34)26-11-9-25(30)10-12-26/h3-14,19H,2,15-18,20H2,1H3,(H,32,35).
What are the key properties of N-[(4-ethylphenyl)methyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide?
N-[(4-ethylphenyl)methyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide has a molecular weight of 468.58 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide is sourced from PubChem (CID 53102370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).