2-(benzotriazol-1-ylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline

C17H18N4O — CID 5184443

IUPAC2-(benzotriazol-1-ylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CN(Cn1nnc3ccccc31)CC2
InChIInChI=1S/C17H18N4O/c1-22-15-7-6-13-8-9-20(11-14(13)10-15)12-21-17-5-3-2-4-16(17)18-19-21/h2-7,10H,8-9,11-12H2,1H3
InChIKeyAFRIOJZGMHITFT-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.46
Rot. Bonds3

About 2-(benzotriazol-1-ylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline

2-(benzotriazol-1-ylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 5184443) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-(benzotriazol-1-ylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(benzotriazol-1-ylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
PubChem CID5184443
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name2-(benzotriazol-1-ylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CN(Cn1nnc3ccccc31)CC2
InChIInChI=1S/C17H18N4O/c1-22-15-7-6-13-8-9-20(11-14(13)10-15)12-21-17-5-3-2-4-16(17)18-19-21/h2-7,10H,8-9,11-12H2,1H3
InChIKeyAFRIOJZGMHITFT-UHFFFAOYSA-N
XLogP2.46
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-ylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(benzotriazol-1-ylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline (CID 5184443) is 2-(benzotriazol-1-ylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(benzotriazol-1-ylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(benzotriazol-1-ylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline is COc1ccc2c(c1)CN(Cn1nnc3ccccc31)CC2.
What is the InChIKey of 2-(benzotriazol-1-ylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is AFRIOJZGMHITFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-22-15-7-6-13-8-9-20(11-14(13)10-15)12-21-17-5-3-2-4-16(17)18-19-21/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of 2-(benzotriazol-1-ylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline?
2-(benzotriazol-1-ylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 294.36 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-ylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 5184443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).