3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one

C27H30N6O3 — CID 653403

IUPAC3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCc4ccccc4C3)cc2c1
InChIInChI=1S/C27H30N6O3/c1-2-35-21-9-10-24-20(14-21)15-23(27(34)28-24)25(32-12-11-18-6-3-4-7-19(18)16-32)26-29-30-31-33(26)17-22-8-5-13-36-22/h3-4,6-7,9-10,14-15,22,25H,2,5,8,11-13,16-17H2,1H3,(H,28,34)
InChIKeyIAPNRRJORAKKCA-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.24
Rot. Bonds7

About 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one

3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 653403) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
PubChem CID653403
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCc4ccccc4C3)cc2c1
InChIInChI=1S/C27H30N6O3/c1-2-35-21-9-10-24-20(14-21)15-23(27(34)28-24)25(32-12-11-18-6-3-4-7-19(18)16-32)26-29-30-31-33(26)17-22-8-5-13-36-22/h3-4,6-7,9-10,14-15,22,25H,2,5,8,11-13,16-17H2,1H3,(H,28,34)
InChIKeyIAPNRRJORAKKCA-UHFFFAOYSA-N
XLogP3.24
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one (CID 653403) is 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCc4ccccc4C3)cc2c1.
What is the InChIKey of 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one?
The InChIKey is IAPNRRJORAKKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-2-35-21-9-10-24-20(14-21)15-23(27(34)28-24)25(32-12-11-18-6-3-4-7-19(18)16-32)26-29-30-31-33(26)17-22-8-5-13-36-22/h3-4,6-7,9-10,14-15,22,25H,2,5,8,11-13,16-17H2,1H3,(H,28,34).
What are the key properties of 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one?
3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 486.58 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 653403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).