4-(4-cyanophenyl)-N-[4-(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butyl]benzamide

C27H27N3O2 — CID 140995915

IUPAC4-(4-cyanophenyl)-N-[4-(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butyl]benzamide
SMILESN#Cc1ccc(-c2ccc(C(=O)NCCCCC3NCCc4ccc(O)cc43)cc2)cc1
InChIInChI=1S/C27H27N3O2/c28-18-19-4-6-20(7-5-19)21-8-10-23(11-9-21)27(32)30-15-2-1-3-26-25-17-24(31)13-12-22(25)14-16-29-26/h4-13,17,26,29,31H,1-3,14-16H2,(H,30,32)
InChIKeyCQFGIFFFBGGJKG-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.72
Rot. Bonds7

About 4-(4-cyanophenyl)-N-[4-(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butyl]benzamide

4-(4-cyanophenyl)-N-[4-(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butyl]benzamide (PubChem CID 140995915) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-N-[4-(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butyl]benzamide.

Molecular Properties

Compound Name4-(4-cyanophenyl)-N-[4-(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butyl]benzamide
PubChem CID140995915
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name4-(4-cyanophenyl)-N-[4-(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butyl]benzamide
SMILESN#Cc1ccc(-c2ccc(C(=O)NCCCCC3NCCc4ccc(O)cc43)cc2)cc1
InChIInChI=1S/C27H27N3O2/c28-18-19-4-6-20(7-5-19)21-8-10-23(11-9-21)27(32)30-15-2-1-3-26-25-17-24(31)13-12-22(25)14-16-29-26/h4-13,17,26,29,31H,1-3,14-16H2,(H,30,32)
InChIKeyCQFGIFFFBGGJKG-UHFFFAOYSA-N
XLogP4.72
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-cyano-N-[6-[(4-cyanobenzoyl)amino]hexyl]benzamide
CID 137466862
1-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106778106
N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide
CID 18797048
4-cyano-N-decylbenzamide
CID 14179073
4-(4-cyanophenyl)-N-[4-[4-(4-hydroxy-2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide
CID 44532908
4-cyano-N-(5-methylhexyl)benzamide
CID 79003058
4-cyano-N-[4-(4-fluorophenoxy)butyl]benzamide
CID 42572241
6-[[4-(4-cyanophenyl)benzoyl]amino]hexyl 2-methylprop-2-enoate
CID 171768625
4-cyano-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 78796564
N-[4-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]butyl]-4-phenylbenzamide
CID 101194711
4-cyano-N-(3-piperidin-1-ylpropyl)benzamide
CID 11608750
N-[4-(8-hydroxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl)butyl]-4-phenylbenzamide
CID 10026999

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-N-[4-(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butyl]benzamide?
The IUPAC name of 4-(4-cyanophenyl)-N-[4-(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butyl]benzamide (CID 140995915) is 4-(4-cyanophenyl)-N-[4-(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butyl]benzamide.
What is the SMILES notation for 4-(4-cyanophenyl)-N-[4-(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butyl]benzamide?
The canonical SMILES for 4-(4-cyanophenyl)-N-[4-(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butyl]benzamide is N#Cc1ccc(-c2ccc(C(=O)NCCCCC3NCCc4ccc(O)cc43)cc2)cc1.
What is the InChIKey of 4-(4-cyanophenyl)-N-[4-(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butyl]benzamide?
The InChIKey is CQFGIFFFBGGJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c28-18-19-4-6-20(7-5-19)21-8-10-23(11-9-21)27(32)30-15-2-1-3-26-25-17-24(31)13-12-22(25)14-16-29-26/h4-13,17,26,29,31H,1-3,14-16H2,(H,30,32).
What are the key properties of 4-(4-cyanophenyl)-N-[4-(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butyl]benzamide?
4-(4-cyanophenyl)-N-[4-(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butyl]benzamide has a molecular weight of 425.53 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-N-[4-(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butyl]benzamide is sourced from PubChem (CID 140995915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).