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

C27H30N6O2 — CID 1145732

IUPAC3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc4C3)cc2c1
InChIInChI=1S/C27H30N6O2/c1-17-12-18(2)24-21(13-17)14-23(27(34)28-24)25(32-10-9-19-6-3-4-7-20(19)15-32)26-29-30-31-33(26)16-22-8-5-11-35-22/h3-4,6-7,12-14,22,25H,5,8-11,15-16H2,1-2H3,(H,28,34)/t22-,25-/m0/s1
InChIKeyMVESHVYWCBJZLI-DHLKQENFSA-N
MW470.58 g/mol
LogP3.46
Rot. Bonds5

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

3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 1145732) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
PubChem CID1145732
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Name3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc4C3)cc2c1
InChIInChI=1S/C27H30N6O2/c1-17-12-18(2)24-21(13-17)14-23(27(34)28-24)25(32-10-9-19-6-3-4-7-20(19)15-32)26-29-30-31-33(26)16-22-8-5-11-35-22/h3-4,6-7,12-14,22,25H,5,8-11,15-16H2,1-2H3,(H,28,34)/t22-,25-/m0/s1
InChIKeyMVESHVYWCBJZLI-DHLKQENFSA-N
XLogP3.46
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3175336
6,8-dimethyl-3-[(R)-morpholin-4-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1145658
3-[(4-benzylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3175412
3-[(R)-(4-benzylpiperidin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1145735
3-[(4-benzylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3175408
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
8-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 3183731
3-[(4-ethylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3330271
3-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1148122
3-[(R)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 51421504
3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3182888
3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1158592

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 1145732) is 3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc4C3)cc2c1.
What is the InChIKey of 3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The InChIKey is MVESHVYWCBJZLI-DHLKQENFSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-17-12-18(2)24-21(13-17)14-23(27(34)28-24)25(32-10-9-19-6-3-4-7-20(19)15-32)26-29-30-31-33(26)16-22-8-5-11-35-22/h3-4,6-7,12-14,22,25H,5,8-11,15-16H2,1-2H3,(H,28,34)/t22-,25-/m0/s1.
What are the key properties of 3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 470.58 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1145732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).