5,8-dimethyl-3-[[(4-methylphenyl)methyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one

C29H36N6O2 — CID 3200098

IUPAC5,8-dimethyl-3-[[(4-methylphenyl)methyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one
SMILESCCC(c1nnnn1CC1CCCO1)N(Cc1ccc(C)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O
InChIInChI=1S/C29H36N6O2/c1-5-26(28-31-32-33-35(28)18-24-7-6-14-37-24)34(16-22-12-8-19(2)9-13-22)17-23-15-25-20(3)10-11-21(4)27(25)30-29(23)36/h8-13,15,24,26H,5-7,14,16-18H2,1-4H3,(H,30,36)
InChIKeyDPBDIVYVCAJUDD-UHFFFAOYSA-N
MW500.65 g/mol
LogP4.77
Rot. Bonds9

About 5,8-dimethyl-3-[[(4-methylphenyl)methyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one

5,8-dimethyl-3-[[(4-methylphenyl)methyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one (PubChem CID 3200098) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 5,8-dimethyl-3-[[(4-methylphenyl)methyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name5,8-dimethyl-3-[[(4-methylphenyl)methyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one
PubChem CID3200098
Molecular FormulaC29H36N6O2
Molecular Weight500.65 g/mol
Exact Mass500.29
IUPAC Name5,8-dimethyl-3-[[(4-methylphenyl)methyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one
SMILESCCC(c1nnnn1CC1CCCO1)N(Cc1ccc(C)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O
InChIInChI=1S/C29H36N6O2/c1-5-26(28-31-32-33-35(28)18-24-7-6-14-37-24)34(16-22-12-8-19(2)9-13-22)17-23-15-25-20(3)10-11-21(4)27(25)30-29(23)36/h8-13,15,24,26H,5-7,14,16-18H2,1-4H3,(H,30,36)
InChIKeyDPBDIVYVCAJUDD-UHFFFAOYSA-N
XLogP4.77
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5,7-dimethyl-3-[[(4-methylphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one
CID 51667771
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-[[benzyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 51667619
3-[[1,3-benzodioxol-5-ylmethyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200976
5,8-dimethyl-3-[[[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 124899518
3-[[furan-2-ylmethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 51667751
3-[[benzyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3199507
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
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-[[[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 51667947
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
3-[[cyclopentyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199282

Frequently Asked Questions

What is the IUPAC name of 5,8-dimethyl-3-[[(4-methylphenyl)methyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one?
The IUPAC name of 5,8-dimethyl-3-[[(4-methylphenyl)methyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one (CID 3200098) is 5,8-dimethyl-3-[[(4-methylphenyl)methyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 5,8-dimethyl-3-[[(4-methylphenyl)methyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 5,8-dimethyl-3-[[(4-methylphenyl)methyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one is CCC(c1nnnn1CC1CCCO1)N(Cc1ccc(C)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O.
What is the InChIKey of 5,8-dimethyl-3-[[(4-methylphenyl)methyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one?
The InChIKey is DPBDIVYVCAJUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-5-26(28-31-32-33-35(28)18-24-7-6-14-37-24)34(16-22-12-8-19(2)9-13-22)17-23-15-25-20(3)10-11-21(4)27(25)30-29(23)36/h8-13,15,24,26H,5-7,14,16-18H2,1-4H3,(H,30,36).
What are the key properties of 5,8-dimethyl-3-[[(4-methylphenyl)methyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one?
5,8-dimethyl-3-[[(4-methylphenyl)methyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one has a molecular weight of 500.65 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-3-[[(4-methylphenyl)methyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 3200098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).