1,2,3,4-tetrahydroisoquinolin-7-yl N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]carbamate

C26H24N4O3 — CID 90282230

IUPAC1,2,3,4-tetrahydroisoquinolin-7-yl N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]carbamate
SMILESN#Cc1ccc(NC(=O)CCc2cccc(NC(=O)Oc3ccc4c(c3)CNCC4)c2)cc1
InChIInChI=1S/C26H24N4O3/c27-16-19-4-8-22(9-5-19)29-25(31)11-6-18-2-1-3-23(14-18)30-26(32)33-24-10-7-20-12-13-28-17-21(20)15-24/h1-5,7-10,14-15,28H,6,11-13,17H2,(H,29,31)(H,30,32)
InChIKeyHFZAVHFYLKBLCY-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.39
Rot. Bonds6

About 1,2,3,4-tetrahydroisoquinolin-7-yl N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]carbamate

1,2,3,4-tetrahydroisoquinolin-7-yl N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]carbamate (PubChem CID 90282230) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 1,2,3,4-tetrahydroisoquinolin-7-yl N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]carbamate.

Molecular Properties

Compound Name1,2,3,4-tetrahydroisoquinolin-7-yl N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]carbamate
PubChem CID90282230
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name1,2,3,4-tetrahydroisoquinolin-7-yl N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]carbamate
SMILESN#Cc1ccc(NC(=O)CCc2cccc(NC(=O)Oc3ccc4c(c3)CNCC4)c2)cc1
InChIInChI=1S/C26H24N4O3/c27-16-19-4-8-22(9-5-19)29-25(31)11-6-18-2-1-3-23(14-18)30-26(32)33-24-10-7-20-12-13-28-17-21(20)15-24/h1-5,7-10,14-15,28H,6,11-13,17H2,(H,29,31)(H,30,32)
InChIKeyHFZAVHFYLKBLCY-UHFFFAOYSA-N
XLogP4.39
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1,2,3,4-tetrahydroisoquinolin-7-yl N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]carbamate with MolForge

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Related Compounds

N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 25055579
3-(4-methylphenyl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide
CID 119581012
3-(4-cyanophenyl)-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 38034874
N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-3-thiophen-2-ylpropanamide
CID 75482522
N-(4-cyanophenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetamide
CID 112978228
N-[4-(4-cyanophenoxy)phenyl]-3-pyridin-3-ylpropanamide
CID 48872559
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-(4-cyanophenyl)propanamide
CID 33228520
2-(4-cyanophenoxy)-N-(3-ethylphenyl)acetamide
CID 2100456
N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103806990
3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 25056113
4-cyano-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 121005559
[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate
CID 70066226

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydroisoquinolin-7-yl N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]carbamate?
The IUPAC name of 1,2,3,4-tetrahydroisoquinolin-7-yl N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]carbamate (CID 90282230) is 1,2,3,4-tetrahydroisoquinolin-7-yl N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]carbamate.
What is the SMILES notation for 1,2,3,4-tetrahydroisoquinolin-7-yl N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]carbamate?
The canonical SMILES for 1,2,3,4-tetrahydroisoquinolin-7-yl N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]carbamate is N#Cc1ccc(NC(=O)CCc2cccc(NC(=O)Oc3ccc4c(c3)CNCC4)c2)cc1.
What is the InChIKey of 1,2,3,4-tetrahydroisoquinolin-7-yl N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]carbamate?
The InChIKey is HFZAVHFYLKBLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c27-16-19-4-8-22(9-5-19)29-25(31)11-6-18-2-1-3-23(14-18)30-26(32)33-24-10-7-20-12-13-28-17-21(20)15-24/h1-5,7-10,14-15,28H,6,11-13,17H2,(H,29,31)(H,30,32).
What are the key properties of 1,2,3,4-tetrahydroisoquinolin-7-yl N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]carbamate?
1,2,3,4-tetrahydroisoquinolin-7-yl N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]carbamate has a molecular weight of 440.50 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydroisoquinolin-7-yl N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]carbamate is sourced from PubChem (CID 90282230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).