1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(furan-2-ylmethyl)isoquinoline-7-carboxamide

C25H23ClN4O2 — CID 53102297

IUPAC1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(furan-2-ylmethyl)isoquinoline-7-carboxamide
SMILESO=C(NCc1ccco1)c1ccc2ccnc(N3CCN(c4ccc(Cl)cc4)CC3)c2c1
InChIInChI=1S/C25H23ClN4O2/c26-20-5-7-21(8-6-20)29-11-13-30(14-12-29)24-23-16-19(4-3-18(23)9-10-27-24)25(31)28-17-22-2-1-15-32-22/h1-10,15-16H,11-14,17H2,(H,28,31)
InChIKeyRMSLAIYFWRVEPG-UHFFFAOYSA-N
MW446.94 g/mol
LogP4.74
Rot. Bonds5

About 1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(furan-2-ylmethyl)isoquinoline-7-carboxamide

1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(furan-2-ylmethyl)isoquinoline-7-carboxamide (PubChem CID 53102297) has the molecular formula C25H23ClN4O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(furan-2-ylmethyl)isoquinoline-7-carboxamide.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(furan-2-ylmethyl)isoquinoline-7-carboxamide
PubChem CID53102297
Molecular FormulaC25H23ClN4O2
Molecular Weight446.94 g/mol
Exact Mass446.15
IUPAC Name1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(furan-2-ylmethyl)isoquinoline-7-carboxamide
SMILESO=C(NCc1ccco1)c1ccc2ccnc(N3CCN(c4ccc(Cl)cc4)CC3)c2c1
InChIInChI=1S/C25H23ClN4O2/c26-20-5-7-21(8-6-20)29-11-13-30(14-12-29)24-23-16-19(4-3-18(23)9-10-27-24)25(31)28-17-22-2-1-15-32-22/h1-10,15-16H,11-14,17H2,(H,28,31)
InChIKeyRMSLAIYFWRVEPG-UHFFFAOYSA-N
XLogP4.74
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-pyrrolidin-1-ylbutyl)isoquinoline-7-carboxamide
CID 53102325
N-(furan-2-ylmethyl)-4-piperidin-1-ylbenzamide
CID 53282405
N-[(4-ethylphenyl)methyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53102370
4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide
CID 109209317
N-(furan-2-ylmethyl)-2-(4-pyrrolidin-1-ylanilino)pyridine-4-carboxamide
CID 109169290
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
N-(furan-2-ylmethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109254918
3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-2,1-benzoxazole-5-carboxamide
CID 22575714
1-N-(furan-2-ylmethyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide
CID 109046634
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
CID 53102444
5-[4-(4-fluorophenyl)piperazin-1-yl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide
CID 109187509

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(furan-2-ylmethyl)isoquinoline-7-carboxamide?
The IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(furan-2-ylmethyl)isoquinoline-7-carboxamide (CID 53102297) is 1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(furan-2-ylmethyl)isoquinoline-7-carboxamide.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(furan-2-ylmethyl)isoquinoline-7-carboxamide?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(furan-2-ylmethyl)isoquinoline-7-carboxamide is O=C(NCc1ccco1)c1ccc2ccnc(N3CCN(c4ccc(Cl)cc4)CC3)c2c1.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(furan-2-ylmethyl)isoquinoline-7-carboxamide?
The InChIKey is RMSLAIYFWRVEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2/c26-20-5-7-21(8-6-20)29-11-13-30(14-12-29)24-23-16-19(4-3-18(23)9-10-27-24)25(31)28-17-22-2-1-15-32-22/h1-10,15-16H,11-14,17H2,(H,28,31).
What are the key properties of 1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(furan-2-ylmethyl)isoquinoline-7-carboxamide?
1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(furan-2-ylmethyl)isoquinoline-7-carboxamide has a molecular weight of 446.94 g/mol, XLogP of 4.74, 5 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-(furan-2-ylmethyl)isoquinoline-7-carboxamide is sourced from PubChem (CID 53102297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).