naphthalen-1-yl-[3-[(4-propan-2-yltriazol-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C26H26N4O — CID 123365431

IUPACnaphthalen-1-yl-[3-[(4-propan-2-yltriazol-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC(C)c1cn(CC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)nn1
InChIInChI=1S/C26H26N4O/c1-18(2)25-17-29(28-27-25)16-22-14-20-9-3-4-10-21(20)15-30(22)26(31)24-13-7-11-19-8-5-6-12-23(19)24/h3-13,17-18,22H,14-16H2,1-2H3
InChIKeyYZYOLYZZHCZKHQ-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.82
Rot. Bonds4

About naphthalen-1-yl-[3-[(4-propan-2-yltriazol-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

naphthalen-1-yl-[3-[(4-propan-2-yltriazol-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 123365431) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is naphthalen-1-yl-[3-[(4-propan-2-yltriazol-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Namenaphthalen-1-yl-[3-[(4-propan-2-yltriazol-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID123365431
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC Namenaphthalen-1-yl-[3-[(4-propan-2-yltriazol-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC(C)c1cn(CC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)nn1
InChIInChI=1S/C26H26N4O/c1-18(2)25-17-29(28-27-25)16-22-14-20-9-3-4-10-21(20)15-30(22)26(31)24-13-7-11-19-8-5-6-12-23(19)24/h3-13,17-18,22H,14-16H2,1-2H3
InChIKeyYZYOLYZZHCZKHQ-UHFFFAOYSA-N
XLogP4.82
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl-[3-[(4-propan-2-yltriazol-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of naphthalen-1-yl-[3-[(4-propan-2-yltriazol-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 123365431) is naphthalen-1-yl-[3-[(4-propan-2-yltriazol-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for naphthalen-1-yl-[3-[(4-propan-2-yltriazol-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for naphthalen-1-yl-[3-[(4-propan-2-yltriazol-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CC(C)c1cn(CC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)nn1.
What is the InChIKey of naphthalen-1-yl-[3-[(4-propan-2-yltriazol-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is YZYOLYZZHCZKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O/c1-18(2)25-17-29(28-27-25)16-22-14-20-9-3-4-10-21(20)15-30(22)26(31)24-13-7-11-19-8-5-6-12-23(19)24/h3-13,17-18,22H,14-16H2,1-2H3.
What are the key properties of naphthalen-1-yl-[3-[(4-propan-2-yltriazol-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
naphthalen-1-yl-[3-[(4-propan-2-yltriazol-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 410.52 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl-[3-[(4-propan-2-yltriazol-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 123365431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).