8-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

C27H28N6O4 — CID 28605441

About 8-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

8-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 28605441) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is 8-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

Molecular Properties

• Compound Name: 8-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
• PubChem CID: 28605441
• Molecular Formula: C27H28N6O4
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.22
• IUPAC Name: 8-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
• SMILES: O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@@H]1CCCO1)N1CCc2ccccc2C1)OCCO3
• InChI: InChI=1S/C27H28N6O4/c34-27-21(12-19-13-23-24(14-22(19)28-27)37-11-10-36-23)25(32-8-7-17-4-1-2-5-18(17)15-32)26-29-30-31-33(26)16-20-6-3-9-35-20/h1-2,4-5,12-14,20,25H,3,6-11,15-16H2,(H,28,34)/t20-,25+/m0/s1
• InChIKey: ZGQKBYCRRUPGEL-NBGIEHNGSA-N
• XLogP: 2.61
• TPSA: 107.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?

The IUPAC name of 8-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (CID 28605441) is 8-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

What is the SMILES notation for 8-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?

The canonical SMILES for 8-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@@H]1CCCO1)N1CCc2ccccc2C1)OCCO3.

What is the InChIKey of 8-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?

The InChIKey is ZGQKBYCRRUPGEL-NBGIEHNGSA-N. The full InChI is InChI=1S/C27H28N6O4/c34-27-21(12-19-13-23-24(14-22(19)28-27)37-11-10-36-23)25(32-8-7-17-4-1-2-5-18(17)15-32)26-29-30-31-33(26)16-20-6-3-9-35-20/h1-2,4-5,12-14,20,25H,3,6-11,15-16H2,(H,28,34)/t20-,25+/m0/s1.

What are the key properties of 8-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?

8-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 500.56 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 28605441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).