3-[(S)-[benzyl(ethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one

C27H32N6O2 — CID 6550980

IUPAC3-[(S)-[benzyl(ethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N(CC)Cc3ccccc3)cc2c1
InChIInChI=1S/C27H32N6O2/c1-3-19-12-13-24-21(15-19)16-23(27(34)28-24)25(32(4-2)17-20-9-6-5-7-10-20)26-29-30-31-33(26)18-22-11-8-14-35-22/h5-7,9-10,12-13,15-16,22,25H,3-4,8,11,14,17-18H2,1-2H3,(H,28,34)/t22-,25-/m0/s1
InChIKeyGATRJMKVHUYZRO-DHLKQENFSA-N
MW472.59 g/mol
LogP3.87
Rot. Bonds9

About 3-[(S)-[benzyl(ethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one

3-[(S)-[benzyl(ethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 6550980) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-[(S)-[benzyl(ethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-[benzyl(ethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
PubChem CID6550980
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name3-[(S)-[benzyl(ethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N(CC)Cc3ccccc3)cc2c1
InChIInChI=1S/C27H32N6O2/c1-3-19-12-13-24-21(15-19)16-23(27(34)28-24)25(32(4-2)17-20-9-6-5-7-10-20)26-29-30-31-33(26)18-22-11-8-14-35-22/h5-7,9-10,12-13,15-16,22,25H,3-4,8,11,14,17-18H2,1-2H3,(H,28,34)/t22-,25-/m0/s1
InChIKeyGATRJMKVHUYZRO-DHLKQENFSA-N
XLogP3.87
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[benzyl(2-phenylethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 3182541
3-[[benzyl(ethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3176773
3-[[benzyl(ethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 3150001
6-ethyl-3-[(S)-morpholin-4-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1148423
6-ethyl-3-[[(4-methoxyphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one
CID 51668108
6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3187075
3-[[benzyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1170716
3-[(S)-[benzyl(2-phenylethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 6551167
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
3-[[benzyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 51667813
6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3187081
3-[(R)-[benzyl(furan-2-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 28607075

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[benzyl(ethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-[benzyl(ethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one (CID 6550980) is 3-[(S)-[benzyl(ethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-[benzyl(ethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-[benzyl(ethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N(CC)Cc3ccccc3)cc2c1.
What is the InChIKey of 3-[(S)-[benzyl(ethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?
The InChIKey is GATRJMKVHUYZRO-DHLKQENFSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-3-19-12-13-24-21(15-19)16-23(27(34)28-24)25(32(4-2)17-20-9-6-5-7-10-20)26-29-30-31-33(26)18-22-11-8-14-35-22/h5-7,9-10,12-13,15-16,22,25H,3-4,8,11,14,17-18H2,1-2H3,(H,28,34)/t22-,25-/m0/s1.
What are the key properties of 3-[(S)-[benzyl(ethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?
3-[(S)-[benzyl(ethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 472.59 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[benzyl(ethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 6550980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).