8-methyl-3-[[2-(2-methylphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one

C29H36N6O2 — CID 51667975

IUPAC8-methyl-3-[[2-(2-methylphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one
SMILESCC[C@@H](c1nnnn1C[C@H]1CCCO1)N(CCc1ccccc1C)Cc1cc2cccc(C)c2[nH]c1=O
InChIInChI=1S/C29H36N6O2/c1-4-26(28-31-32-33-35(28)19-25-13-8-16-37-25)34(15-14-22-11-6-5-9-20(22)2)18-24-17-23-12-7-10-21(3)27(23)30-29(24)36/h5-7,9-12,17,25-26H,4,8,13-16,18-19H2,1-3H3,(H,30,36)/t25-,26+/m1/s1
InChIKeyNJESEUGGIVRGTA-FTJBHMTQSA-N
MW500.65 g/mol
LogP4.51
Rot. Bonds10

About 8-methyl-3-[[2-(2-methylphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one

8-methyl-3-[[2-(2-methylphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one (PubChem CID 51667975) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 8-methyl-3-[[2-(2-methylphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name8-methyl-3-[[2-(2-methylphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one
PubChem CID51667975
Molecular FormulaC29H36N6O2
Molecular Weight500.65 g/mol
Exact Mass500.29
IUPAC Name8-methyl-3-[[2-(2-methylphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one
SMILESCC[C@@H](c1nnnn1C[C@H]1CCCO1)N(CCc1ccccc1C)Cc1cc2cccc(C)c2[nH]c1=O
InChIInChI=1S/C29H36N6O2/c1-4-26(28-31-32-33-35(28)19-25-13-8-16-37-25)34(15-14-22-11-6-5-9-20(22)2)18-24-17-23-12-7-10-21(3)27(23)30-29(24)36/h5-7,9-12,17,25-26H,4,8,13-16,18-19H2,1-3H3,(H,30,36)/t25-,26+/m1/s1
InChIKeyNJESEUGGIVRGTA-FTJBHMTQSA-N
XLogP4.51
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5,8-dimethyl-3-[[[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 51667789
3-[[cyclohexyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one
CID 3204674
3-[[benzyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 51667619
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-[[furan-2-ylmethyl-[(1R)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one
CID 124899540
5,8-dimethyl-3-[[(4-methylphenyl)methyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one
CID 3200098
3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 3201154
3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 98103539
7-[[(2-methoxyphenyl)methyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 98104044
3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[2-(2-methylphenyl)ethyl]amino]methyl]-8-methyl-1H-quinolin-2-one
CID 3204346
3-[[benzyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3199507
6-methyl-3-[[[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 51667947

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-[[2-(2-methylphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one?
The IUPAC name of 8-methyl-3-[[2-(2-methylphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one (CID 51667975) is 8-methyl-3-[[2-(2-methylphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 8-methyl-3-[[2-(2-methylphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 8-methyl-3-[[2-(2-methylphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one is CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(CCc1ccccc1C)Cc1cc2cccc(C)c2[nH]c1=O.
What is the InChIKey of 8-methyl-3-[[2-(2-methylphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one?
The InChIKey is NJESEUGGIVRGTA-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-4-26(28-31-32-33-35(28)19-25-13-8-16-37-25)34(15-14-22-11-6-5-9-20(22)2)18-24-17-23-12-7-10-21(3)27(23)30-29(24)36/h5-7,9-12,17,25-26H,4,8,13-16,18-19H2,1-3H3,(H,30,36)/t25-,26+/m1/s1.
What are the key properties of 8-methyl-3-[[2-(2-methylphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one?
8-methyl-3-[[2-(2-methylphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one has a molecular weight of 500.65 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-[[2-(2-methylphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 51667975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).