3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one

C25H34N6O2 — CID 645885

IUPAC3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2cc(CN(Cc3nnnn3C3CCCCC3)CC3CCCO3)c(=O)[nH]c2c1
InChIInChI=1S/C25H34N6O2/c1-17-11-18(2)22-13-19(25(32)26-23(22)12-17)14-30(15-21-9-6-10-33-21)16-24-27-28-29-31(24)20-7-4-3-5-8-20/h11-13,20-21H,3-10,14-16H2,1-2H3,(H,26,32)
InChIKeyRRWJOKCYJCIWBO-UHFFFAOYSA-N
MW450.59 g/mol
LogP3.82
Rot. Bonds7

About 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 645885) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
PubChem CID645885
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Name3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2cc(CN(Cc3nnnn3C3CCCCC3)CC3CCCO3)c(=O)[nH]c2c1
InChIInChI=1S/C25H34N6O2/c1-17-11-18(2)22-13-19(25(32)26-23(22)12-17)14-30(15-21-9-6-10-33-21)16-24-27-28-29-31(24)20-7-4-3-5-8-20/h11-13,20-21H,3-10,14-16H2,1-2H3,(H,26,32)
InChIKeyRRWJOKCYJCIWBO-UHFFFAOYSA-N
XLogP3.82
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-{(3,4-Dihydro-2H-quinolin-1-yl)-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-methyl}-6-ethyl-1H-quinolin-2-one
CID 645431
(5-{1-[Cyclopentyl-(5,7-dimethyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-amino]-2-methyl-propyl}-tetrazol-1-yl)-acetic acid ethyl ester
CID 645800
3-{[[1-(4-Fluoro-benzyl)-1H-tetrazol-5-ylmethyl]-(2-hydroxy-ethyl)-amino]-methyl}-5,7-dimethyl-1H-quinolin-2-one
CID 645858
3-[(1-Cyclopentyl-1H-tetrazol-5-yl)-morpholin-4-yl-methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 646526
GlyTouCan:G74680ZU
CID 646618
6-Methyl-3-{morpholin-4-yl-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-methyl}-1H-quinolin-2-one
CID 646659
3-{[(1-Benzyl-1H-tetrazol-5-ylmethyl)-(2-hydroxy-ethyl)-amino]-methyl}-5,7-dimethyl-1H-quinolin-2-one
CID 648352
6-Ethyl-3-[[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-(4-phenyl-piperazin-1-yl)-methyl]-1H-quinolin-2-one
CID 649350
1-[(1-Cyclohexyl-1H-tetrazol-5-yl)-(7,8-dimethyl-2-oxo-1,2-dihydro-quinolin-3-yl)-methyl]-piperidine-4-carboxylic acid ethyl ester
CID 649898
3-{[(1-Cyclohexyl-1H-tetrazol-5-ylmethyl)-(tetrahydro-furan-2-ylmethyl)-amino]-methyl}-7-methyl-1H-quinolin-2-one
CID 650094
5,8-Dimethyl-3-({(2-morpholin-4-yl-ethyl)-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-ylmethyl]-amino}-methyl)-1H-quinolin-2-one
CID 652115
3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-oxolanylmethyl)-5-tetrazolyl]methyl]-6-methyl-1H-quinolin-2-one
CID 652186

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 645885) is 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2cc(CN(Cc3nnnn3C3CCCCC3)CC3CCCO3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The InChIKey is RRWJOKCYJCIWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-17-11-18(2)22-13-19(25(32)26-23(22)12-17)14-30(15-21-9-6-10-33-21)16-24-27-28-29-31(24)20-7-4-3-5-8-20/h11-13,20-21H,3-10,14-16H2,1-2H3,(H,26,32).
What are the key properties of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 450.59 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 645885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).