3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one

C26H32N6O2S — CID 3199395

IUPAC3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCCC(c1nnnn1C1CCCCC1)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O
InChIInChI=1S/C26H32N6O2S/c1-3-24(25-28-29-30-32(25)20-8-5-4-6-9-20)31(17-22-10-7-13-35-22)16-19-14-18-15-21(34-2)11-12-23(18)27-26(19)33/h7,10-15,20,24H,3-6,8-9,16-17H2,1-2H3,(H,27,33)
InChIKeyYYQJATKJJQZHJT-UHFFFAOYSA-N
MW492.65 g/mol
LogP5.24
Rot. Bonds9

About 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one

3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 3199395) has the molecular formula C26H32N6O2S and a molecular weight of 492.65 g/mol. Its IUPAC name is 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
PubChem CID3199395
Molecular FormulaC26H32N6O2S
Molecular Weight492.65 g/mol
Exact Mass492.23
IUPAC Name3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCCC(c1nnnn1C1CCCCC1)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O
InChIInChI=1S/C26H32N6O2S/c1-3-24(25-28-29-30-32(25)20-8-5-4-6-9-20)31(17-22-10-7-13-35-22)16-19-14-18-15-21(34-2)11-12-23(18)27-26(19)33/h7,10-15,20,24H,3-6,8-9,16-17H2,1-2H3,(H,27,33)
InChIKeyYYQJATKJJQZHJT-UHFFFAOYSA-N
XLogP5.24
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1464658
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199433
3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)propyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 124899650
3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1465101
3-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 1464789
3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3199506
3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199212
8-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(2-methoxyphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 3199583
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-fluorophenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199175
3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3203077
3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(2-morpholin-4-ylethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 51625457
3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3203525

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one (CID 3199395) is 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one is CCC(c1nnnn1C1CCCCC1)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O.
What is the InChIKey of 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one?
The InChIKey is YYQJATKJJQZHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2S/c1-3-24(25-28-29-30-32(25)20-8-5-4-6-9-20)31(17-22-10-7-13-35-22)16-19-14-18-15-21(34-2)11-12-23(18)27-26(19)33/h7,10-15,20,24H,3-6,8-9,16-17H2,1-2H3,(H,27,33).
What are the key properties of 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one?
3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 492.65 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 3199395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).