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

C25H28N6O2 — CID 40586976

IUPAC3-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCCc4ccccc43)cc2c1
InChIInChI=1S/C25H28N6O2/c1-3-17-10-11-21-19(15-17)16-20(25(32)26-21)23(24-27-28-29-31(24)13-14-33-2)30-12-6-8-18-7-4-5-9-22(18)30/h4-5,7,9-11,15-16,23H,3,6,8,12-14H2,1-2H3,(H,26,32)/t23-/m0/s1
InChIKeyLDXYTLKMGJAWIS-QHCPKHFHSA-N
MW444.54 g/mol
LogP3.27
Rot. Bonds7

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

3-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 40586976) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
PubChem CID40586976
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name3-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCCc4ccccc43)cc2c1
InChIInChI=1S/C25H28N6O2/c1-3-17-10-11-21-19(15-17)16-20(25(32)26-21)23(24-27-28-29-31(24)13-14-33-2)30-12-6-8-18-7-4-5-9-22(18)30/h4-5,7,9-11,15-16,23H,3,6,8,12-14H2,1-2H3,(H,26,32)/t23-/m0/s1
InChIKeyLDXYTLKMGJAWIS-QHCPKHFHSA-N
XLogP3.27
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(S)-2,3-dihydroindol-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 40586984
3-[(R)-3,4-dihydro-2H-quinolin-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 1157894
3-[3,4-dihydro-2H-quinolin-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 3187865
3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 3150036
6-ethyl-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 7272883
3-[(R)-3,4-dihydro-2H-quinolin-1-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 23231994
6-ethyl-3-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-quinolin-2-one
CID 28503240
3-[(R)-2,3-dihydroindol-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1160335
3-[3,4-dihydro-2H-quinolin-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 3183257
6-ethyl-3-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
CID 7272885
8-[3,4-dihydro-2H-quinolin-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 3852291
3-[(S)-2,3-dihydroindol-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 1157669

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one (CID 40586976) is 3-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCCc4ccccc43)cc2c1.
What is the InChIKey of 3-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?
The InChIKey is LDXYTLKMGJAWIS-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-3-17-10-11-21-19(15-17)16-20(25(32)26-21)23(24-27-28-29-31(24)13-14-33-2)30-12-6-8-18-7-4-5-9-22(18)30/h4-5,7,9-11,15-16,23H,3,6,8,12-14H2,1-2H3,(H,26,32)/t23-/m0/s1.
What are the key properties of 3-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?
3-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 444.54 g/mol, XLogP of 3.27, 7 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-2H-quinolin-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 40586976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).