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

C25H28N6O3 — CID 28503416

IUPAC3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCc4ccccc4C3)cc2c1
InChIInChI=1S/C25H28N6O3/c1-3-34-20-8-9-22-19(14-20)15-21(25(32)26-22)23(24-27-28-29-31(24)12-13-33-2)30-11-10-17-6-4-5-7-18(17)16-30/h4-9,14-15,23H,3,10-13,16H2,1-2H3,(H,26,32)/t23-/m0/s1
InChIKeyHCVFTNBALZHARB-QHCPKHFHSA-N
MW460.54 g/mol
LogP2.71
Rot. Bonds8

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

3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 28503416) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
PubChem CID28503416
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCc4ccccc4C3)cc2c1
InChIInChI=1S/C25H28N6O3/c1-3-34-20-8-9-22-19(14-20)15-21(25(32)26-22)23(24-27-28-29-31(24)12-13-33-2)30-11-10-17-6-4-5-7-18(17)16-30/h4-9,14-15,23H,3,10-13,16H2,1-2H3,(H,26,32)/t23-/m0/s1
InChIKeyHCVFTNBALZHARB-QHCPKHFHSA-N
XLogP2.71
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 7273018
6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 28503440
3-[(R)-(4-cyclohexylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 28503422
3-[(R)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 28503427
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-[(S)-2,3-dihydroindol-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 40586984
6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
CID 7273011
3-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144935
6-methoxy-3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-quinolin-2-one
CID 3150361
3-[(R)-2,3-dihydroindol-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1160335
3-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3695231
7-[3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183577

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one (CID 28503416) is 3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCc4ccccc4C3)cc2c1.
What is the InChIKey of 3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one?
The InChIKey is HCVFTNBALZHARB-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-3-34-20-8-9-22-19(14-20)15-21(25(32)26-22)23(24-27-28-29-31(24)12-13-33-2)30-11-10-17-6-4-5-7-18(17)16-30/h4-9,14-15,23H,3,10-13,16H2,1-2H3,(H,26,32)/t23-/m0/s1.
What are the key properties of 3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one?
3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 460.54 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 28503416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).