2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]ethanone

C20H26N6O — CID 97278232

IUPAC2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]ethanone
SMILESCC(C)[C@@H]1C=CCN1C(=O)Cn1nnnc1CN1CCc2ccccc2C1
InChIInChI=1S/C20H26N6O/c1-15(2)18-8-5-10-25(18)20(27)14-26-19(21-22-23-26)13-24-11-9-16-6-3-4-7-17(16)12-24/h3-8,15,18H,9-14H2,1-2H3/t18-/m0/s1
InChIKeyGVQOXARKHOLGPI-SFHVURJKSA-N
MW366.47 g/mol
LogP1.65
Rot. Bonds5

About 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]ethanone

2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]ethanone (PubChem CID 97278232) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]ethanone
PubChem CID97278232
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]ethanone
SMILESCC(C)[C@@H]1C=CCN1C(=O)Cn1nnnc1CN1CCc2ccccc2C1
InChIInChI=1S/C20H26N6O/c1-15(2)18-8-5-10-25(18)20(27)14-26-19(21-22-23-26)13-24-11-9-16-6-3-4-7-17(16)12-24/h3-8,15,18H,9-14H2,1-2H3/t18-/m0/s1
InChIKeyGVQOXARKHOLGPI-SFHVURJKSA-N
XLogP1.65
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one
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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]ethanone?
The IUPAC name of 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]ethanone (CID 97278232) is 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]ethanone.
What is the SMILES notation for 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]ethanone?
The canonical SMILES for 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]ethanone is CC(C)[C@@H]1C=CCN1C(=O)Cn1nnnc1CN1CCc2ccccc2C1.
What is the InChIKey of 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]ethanone?
The InChIKey is GVQOXARKHOLGPI-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N6O/c1-15(2)18-8-5-10-25(18)20(27)14-26-19(21-22-23-26)13-24-11-9-16-6-3-4-7-17(16)12-24/h3-8,15,18H,9-14H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]ethanone?
2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]ethanone has a molecular weight of 366.47 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]ethanone is sourced from PubChem (CID 97278232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).