3-[[benzyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one

C27H32N6O2 — CID 51667619

IUPAC3-[[benzyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O
InChIInChI=1S/C27H32N6O2/c1-3-25(26-29-30-31-33(26)18-23-10-7-13-35-23)32(16-20-8-5-4-6-9-20)17-22-15-21-12-11-19(2)14-24(21)28-27(22)34/h4-6,8-9,11-12,14-15,23,25H,3,7,10,13,16-18H2,1-2H3,(H,28,34)/t23-,25-/m1/s1
InChIKeyGRITVGFGGYFOHV-ILBGXUMGSA-N
MW472.59 g/mol
LogP4.16
Rot. Bonds9

About 3-[[benzyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one

3-[[benzyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 51667619) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-[[benzyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[benzyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID51667619
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name3-[[benzyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O
InChIInChI=1S/C27H32N6O2/c1-3-25(26-29-30-31-33(26)18-23-10-7-13-35-23)32(16-20-8-5-4-6-9-20)17-22-15-21-12-11-19(2)14-24(21)28-27(22)34/h4-6,8-9,11-12,14-15,23,25H,3,7,10,13,16-18H2,1-2H3,(H,28,34)/t23-,25-/m1/s1
InChIKeyGRITVGFGGYFOHV-ILBGXUMGSA-N
XLogP4.16
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 ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[benzyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3199507
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
3-[[cyclopentyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199282
3-[[benzyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 51667813
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-[[1,3-benzodioxol-5-ylmethyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200976
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
5,8-dimethyl-3-[[(4-methylphenyl)methyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one
CID 3200098
6-methyl-3-[[oxolan-2-ylmethyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one
CID 3201052
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-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1464527
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(oxolan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199260

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[benzyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one (CID 51667619) is 3-[[benzyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[benzyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[benzyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one is CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O.
What is the InChIKey of 3-[[benzyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is GRITVGFGGYFOHV-ILBGXUMGSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-3-25(26-29-30-31-33(26)18-23-10-7-13-35-23)32(16-20-8-5-4-6-9-20)17-22-15-21-12-11-19(2)14-24(21)28-27(22)34/h4-6,8-9,11-12,14-15,23,25H,3,7,10,13,16-18H2,1-2H3,(H,28,34)/t23-,25-/m1/s1.
What are the key properties of 3-[[benzyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
3-[[benzyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 472.59 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 51667619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).