3-[4-(furan-2-carbonyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C25H24N4O2 — CID 1321203

IUPAC3-[4-(furan-2-carbonyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESN#Cc1c(N2CCN(C(=O)c3ccco3)CC2)nc(-c2ccccc2)c2c1CCCC2
InChIInChI=1S/C25H24N4O2/c26-17-21-19-9-4-5-10-20(19)23(18-7-2-1-3-8-18)27-24(21)28-12-14-29(15-13-28)25(30)22-11-6-16-31-22/h1-3,6-8,11,16H,4-5,9-10,12-15H2
InChIKeyQGQNUHXQNSGZIM-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.05
Rot. Bonds3

About 3-[4-(furan-2-carbonyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

3-[4-(furan-2-carbonyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 1321203) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[4-(furan-2-carbonyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-[4-(furan-2-carbonyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID1321203
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name3-[4-(furan-2-carbonyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESN#Cc1c(N2CCN(C(=O)c3ccco3)CC2)nc(-c2ccccc2)c2c1CCCC2
InChIInChI=1S/C25H24N4O2/c26-17-21-19-9-4-5-10-20(19)23(18-7-2-1-3-8-18)27-24(21)28-12-14-29(15-13-28)25(30)22-11-6-16-31-22/h1-3,6-8,11,16H,4-5,9-10,12-15H2
InChIKeyQGQNUHXQNSGZIM-UHFFFAOYSA-N
XLogP4.05
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-(furan-2-carbonyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

1-(Furan-2-yl)-3-(morpholin-4-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 658252
2-Furyl 4-[4-(4-methylphenyl)phthalazinyl]piperazinyl ketone
CID 662369
2-[4-(2-Furylcarbonyl)piperazino]nicotinonitrile
CID 2812129
1-Furan-2-yl-3-piperazin-1-yl-5,6,7,8-tetrahydro-isoquinoline-4-carbonitrile
CID 3724094
2-[4-(Furan-2-carbonyl)-1,4-diazepan-1-yl]-6,8-dimethylquinoline-3-carbonitrile
CID 648049
Furan-2-carboxylic acid (1-phenethyl-piperidin-4-yl)-pyridin-2-yl-amide
CID 10339454
N-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-4-[3-(piperazin-1-yl)phenyl]pyridin-2-yl]furan-2-carboxamide
CID 135401501
N-[3-Cyano-6-(4-fluoro-2-hydroxyphenyl)-4-{3-[(pyrrolidin-1-ylacetyl)amino]phenyl}pyridin-2-yl]furan-2-carboxamide
CID 136016492
N-{3-Cyano-6-(4-fluoro-2-hydroxyphenyl)-4-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-yl}furan-2-carboxamide
CID 136016518
N-{3-Cyano-4-[3-(4-ethylpiperazin-1-yl)phenyl]-6-(4-fluoro-2-hydroxyphenyl)pyridin-2-yl}furan-2-carboxamide
CID 136016519
N-(3-cyano-6-(4-fluoro-2-hydroxyphenyl)-4-{3-[(4-methylpiperazine-1-yl)methyl]phenyl}pyridin-2-yl)-2-furamide
CID 136016522
N-[3-Cyano-4-{3-[(4-ethylpiperazin-1-yl)methyl]phenyl}-6-(4-fluoro-2-hydroxyphenyl)pyridin-2-yl]furan-2-carboxamide
CID 136016523

Frequently Asked Questions

What is the IUPAC name of 3-[4-(furan-2-carbonyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-[4-(furan-2-carbonyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 1321203) is 3-[4-(furan-2-carbonyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-[4-(furan-2-carbonyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-[4-(furan-2-carbonyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is N#Cc1c(N2CCN(C(=O)c3ccco3)CC2)nc(-c2ccccc2)c2c1CCCC2.
What is the InChIKey of 3-[4-(furan-2-carbonyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is QGQNUHXQNSGZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c26-17-21-19-9-4-5-10-20(19)23(18-7-2-1-3-8-18)27-24(21)28-12-14-29(15-13-28)25(30)22-11-6-16-31-22/h1-3,6-8,11,16H,4-5,9-10,12-15H2.
What are the key properties of 3-[4-(furan-2-carbonyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-[4-(furan-2-carbonyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 412.49 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(furan-2-carbonyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 1321203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).