3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dihydro-2H-benzo[g]indazole

C21H21N3 — CID 21476934

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dihydro-2H-benzo[g]indazole
SMILESc1ccc2c(c1)CCN(Cc1[nH]nc3c1CCc1ccccc1-3)C2
InChIInChI=1S/C21H21N3/c1-2-7-17-13-24(12-11-15(17)5-1)14-20-19-10-9-16-6-3-4-8-18(16)21(19)23-22-20/h1-8H,9-14H2,(H,22,23)
InChIKeyXSODBNZFXKJYIO-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.73
Rot. Bonds2

About 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dihydro-2H-benzo[g]indazole

3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dihydro-2H-benzo[g]indazole (PubChem CID 21476934) has the molecular formula C21H21N3 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dihydro-2H-benzo[g]indazole.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dihydro-2H-benzo[g]indazole
PubChem CID21476934
Molecular FormulaC21H21N3
Molecular Weight315.42 g/mol
Exact Mass315.17
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dihydro-2H-benzo[g]indazole
SMILESc1ccc2c(c1)CCN(Cc1[nH]nc3c1CCc1ccccc1-3)C2
InChIInChI=1S/C21H21N3/c1-2-7-17-13-24(12-11-15(17)5-1)14-20-19-10-9-16-6-3-4-8-18(16)21(19)23-22-20/h1-8H,9-14H2,(H,22,23)
InChIKeyXSODBNZFXKJYIO-UHFFFAOYSA-N
XLogP3.73
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dihydro-2H-benzo[g]indazole?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dihydro-2H-benzo[g]indazole (CID 21476934) is 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dihydro-2H-benzo[g]indazole.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dihydro-2H-benzo[g]indazole?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dihydro-2H-benzo[g]indazole is c1ccc2c(c1)CCN(Cc1[nH]nc3c1CCc1ccccc1-3)C2.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dihydro-2H-benzo[g]indazole?
The InChIKey is XSODBNZFXKJYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3/c1-2-7-17-13-24(12-11-15(17)5-1)14-20-19-10-9-16-6-3-4-8-18(16)21(19)23-22-20/h1-8H,9-14H2,(H,22,23).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dihydro-2H-benzo[g]indazole?
3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dihydro-2H-benzo[g]indazole has a molecular weight of 315.42 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dihydro-2H-benzo[g]indazole is sourced from PubChem (CID 21476934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).