3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one

C27H30N6O2 — CID 3175336

IUPAC3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc2cc(C(c3nnnn3CC3CCCO3)N3CCc4ccccc4C3)c(=O)[nH]c2c1C
InChIInChI=1S/C27H30N6O2/c1-17-9-10-20-14-23(27(34)28-24(20)18(17)2)25(32-12-11-19-6-3-4-7-21(19)15-32)26-29-30-31-33(26)16-22-8-5-13-35-22/h3-4,6-7,9-10,14,22,25H,5,8,11-13,15-16H2,1-2H3,(H,28,34)
InChIKeyCPLMCQFEBHQNQE-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.46
Rot. Bonds5

About 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one

3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 3175336) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
PubChem CID3175336
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Name3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc2cc(C(c3nnnn3CC3CCCO3)N3CCc4ccccc4C3)c(=O)[nH]c2c1C
InChIInChI=1S/C27H30N6O2/c1-17-9-10-20-14-23(27(34)28-24(20)18(17)2)25(32-12-11-19-6-3-4-7-21(19)15-32)26-29-30-31-33(26)16-22-8-5-13-35-22/h3-4,6-7,9-10,14,22,25H,5,8,11-13,15-16H2,1-2H3,(H,28,34)
InChIKeyCPLMCQFEBHQNQE-UHFFFAOYSA-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-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one with MolForge

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Related Compounds

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
7,8-dimethyl-3-[(S)-morpholin-4-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1145373
3-[(4-benzylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3175332
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
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
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-[[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3175331
3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1145407
8-methyl-3-[(S)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
CID 1145175
8-methyl-3-[(S)-(4-methylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1145189
8-methyl-3-[morpholin-4-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 649247
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3175333

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]-7,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 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) is 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-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]-7,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one is Cc1ccc2cc(C(c3nnnn3CC3CCCO3)N3CCc4ccccc4C3)c(=O)[nH]c2c1C.
What is the InChIKey of 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?
The InChIKey is CPLMCQFEBHQNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-17-9-10-20-14-23(27(34)28-24(20)18(17)2)25(32-12-11-19-6-3-4-7-21(19)15-32)26-29-30-31-33(26)16-22-8-5-13-35-22/h3-4,6-7,9-10,14,22,25H,5,8,11-13,15-16H2,1-2H3,(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]-7,8-dimethyl-1H-quinolin-2-one?
3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7,8-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-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3175336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).