(E)-N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(1H-indol-5-yl)prop-2-enamide

C25H26N4O — CID 22132504

IUPAC(E)-N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(1H-indol-5-yl)prop-2-enamide
SMILESN#Cc1ccc2c(c1)CN(CCCCNC(=O)/C=C/c1ccc3[nH]ccc3c1)CC2
InChIInChI=1S/C25H26N4O/c26-17-20-3-6-21-10-14-29(18-23(21)16-20)13-2-1-11-28-25(30)8-5-19-4-7-24-22(15-19)9-12-27-24/h3-9,12,15-16,27H,1-2,10-11,13-14,18H2,(H,28,30)/b8-5+
InChIKeyHIBBRWOYGCKDSP-VMPITWQZSA-N
MW398.51 g/mol
LogP4.01
Rot. Bonds7

About (E)-N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(1H-indol-5-yl)prop-2-enamide

(E)-N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(1H-indol-5-yl)prop-2-enamide (PubChem CID 22132504) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is (E)-N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(1H-indol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(1H-indol-5-yl)prop-2-enamide
PubChem CID22132504
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name(E)-N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(1H-indol-5-yl)prop-2-enamide
SMILESN#Cc1ccc2c(c1)CN(CCCCNC(=O)/C=C/c1ccc3[nH]ccc3c1)CC2
InChIInChI=1S/C25H26N4O/c26-17-20-3-6-21-10-14-29(18-23(21)16-20)13-2-1-11-28-25(30)8-5-19-4-7-24-22(15-19)9-12-27-24/h3-9,12,15-16,27H,1-2,10-11,13-14,18H2,(H,28,30)/b8-5+
InChIKeyHIBBRWOYGCKDSP-VMPITWQZSA-N
XLogP4.01
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]prop-2-enamide
CID 97455084
N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide
CID 18797048
[2-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
CID 22132556
(E)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-nitrophenyl)prop-2-enamide
CID 39614402
(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(2-methyl-1H-indol-5-yl)prop-2-enamide;hydrochloride
CID 44533842
N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxamide
CID 70165058
(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-naphthalen-2-ylprop-2-enamide;hydrochloride
CID 44533947
(E)-3-[4-(dimethylamino)phenyl]-N-[4-[7-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]prop-2-enamide
CID 70208016
4-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butylamino]-N,N-dimethyl-2,2-diphenylbutanamide
CID 164916952
(E)-N-(3-cyanophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
CID 70302257
(E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(1H-indol-3-yl)prop-2-enamide
CID 10647305
(Z)-2-cyano-N-[4-[[(Z)-2-cyano-3-(1H-indol-5-yl)prop-2-enoyl]amino]butyl]-3-(1H-indol-5-yl)prop-2-enamide
CID 50989480

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(1H-indol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(1H-indol-5-yl)prop-2-enamide (CID 22132504) is (E)-N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(1H-indol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(1H-indol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(1H-indol-5-yl)prop-2-enamide is N#Cc1ccc2c(c1)CN(CCCCNC(=O)/C=C/c1ccc3[nH]ccc3c1)CC2.
What is the InChIKey of (E)-N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(1H-indol-5-yl)prop-2-enamide?
The InChIKey is HIBBRWOYGCKDSP-VMPITWQZSA-N. The full InChI is InChI=1S/C25H26N4O/c26-17-20-3-6-21-10-14-29(18-23(21)16-20)13-2-1-11-28-25(30)8-5-19-4-7-24-22(15-19)9-12-27-24/h3-9,12,15-16,27H,1-2,10-11,13-14,18H2,(H,28,30)/b8-5+.
What are the key properties of (E)-N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(1H-indol-5-yl)prop-2-enamide?
(E)-N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(1H-indol-5-yl)prop-2-enamide has a molecular weight of 398.51 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(1H-indol-5-yl)prop-2-enamide is sourced from PubChem (CID 22132504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).