1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-pyrrolidin-1-ylbutyl)isoquinoline-7-carboxamide

C28H34ClN5O — CID 53102325

IUPAC1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-pyrrolidin-1-ylbutyl)isoquinoline-7-carboxamide
SMILESCC(CCNC(=O)c1ccc2ccnc(N3CCN(c4ccc(Cl)cc4)CC3)c2c1)N1CCCC1
InChIInChI=1S/C28H34ClN5O/c1-21(32-14-2-3-15-32)10-12-31-28(35)23-5-4-22-11-13-30-27(26(22)20-23)34-18-16-33(17-19-34)25-8-6-24(29)7-9-25/h4-9,11,13,20-21H,2-3,10,12,14-19H2,1H3,(H,31,35)
InChIKeyXEPRXGLXZBSZPT-UHFFFAOYSA-N
MW492.07 g/mol
LogP4.82
Rot. Bonds7

About 1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-pyrrolidin-1-ylbutyl)isoquinoline-7-carboxamide

1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-pyrrolidin-1-ylbutyl)isoquinoline-7-carboxamide (PubChem CID 53102325) has the molecular formula C28H34ClN5O and a molecular weight of 492.07 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-pyrrolidin-1-ylbutyl)isoquinoline-7-carboxamide.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-pyrrolidin-1-ylbutyl)isoquinoline-7-carboxamide
PubChem CID53102325
Molecular FormulaC28H34ClN5O
Molecular Weight492.07 g/mol
Exact Mass491.25
IUPAC Name1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-pyrrolidin-1-ylbutyl)isoquinoline-7-carboxamide
SMILESCC(CCNC(=O)c1ccc2ccnc(N3CCN(c4ccc(Cl)cc4)CC3)c2c1)N1CCCC1
InChIInChI=1S/C28H34ClN5O/c1-21(32-14-2-3-15-32)10-12-31-28(35)23-5-4-22-11-13-30-27(26(22)20-23)34-18-16-33(17-19-34)25-8-6-24(29)7-9-25/h4-9,11,13,20-21H,2-3,10,12,14-19H2,1H3,(H,31,35)
InChIKeyXEPRXGLXZBSZPT-UHFFFAOYSA-N
XLogP4.82
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.07
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-3-(azepan-1-yl)butyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
CID 95082723
1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(furan-2-ylmethyl)isoquinoline-7-carboxamide
CID 53102297
N-(3-ethoxypropyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53102347
[1-[4-(4-chlorophenyl)piperazin-1-yl]isoquinolin-7-yl]-(4-propylpiperazin-1-yl)methanone
CID 53102305
N-[(4-ethylphenyl)methyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53102370
4-chloro-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-N-[(3R)-3-pyrrolidin-1-ylbutyl]benzamide
CID 92864305
1-pyrrolidin-1-ylisoquinoline-7-carboxylic acid
CID 82571132
azepan-1-yl-[1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinolin-7-yl]methanone
CID 53102246
N-(3,4-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53010007
N-(3-fluoro-4-methylphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53102270
4-chloro-N-(2-pyrrolidin-1-ylpropyl)benzamide
CID 47187389
[1-(4-phenylpiperazin-1-yl)isoquinolin-7-yl]-piperidin-1-ylmethanone
CID 53010054

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-pyrrolidin-1-ylbutyl)isoquinoline-7-carboxamide?
The IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-pyrrolidin-1-ylbutyl)isoquinoline-7-carboxamide (CID 53102325) is 1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-pyrrolidin-1-ylbutyl)isoquinoline-7-carboxamide.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-pyrrolidin-1-ylbutyl)isoquinoline-7-carboxamide?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-pyrrolidin-1-ylbutyl)isoquinoline-7-carboxamide is CC(CCNC(=O)c1ccc2ccnc(N3CCN(c4ccc(Cl)cc4)CC3)c2c1)N1CCCC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-pyrrolidin-1-ylbutyl)isoquinoline-7-carboxamide?
The InChIKey is XEPRXGLXZBSZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O/c1-21(32-14-2-3-15-32)10-12-31-28(35)23-5-4-22-11-13-30-27(26(22)20-23)34-18-16-33(17-19-34)25-8-6-24(29)7-9-25/h4-9,11,13,20-21H,2-3,10,12,14-19H2,1H3,(H,31,35).
What are the key properties of 1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-pyrrolidin-1-ylbutyl)isoquinoline-7-carboxamide?
1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-pyrrolidin-1-ylbutyl)isoquinoline-7-carboxamide has a molecular weight of 492.07 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-pyrrolidin-1-ylbutyl)isoquinoline-7-carboxamide is sourced from PubChem (CID 53102325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).