3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one

C25H30N6OS — CID 653699

IUPAC3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O
InChIInChI=1S/C25H30N6OS/c1-3-22(24-27-28-29-31(24)20-10-4-5-11-20)30(16-21-12-7-13-33-21)15-19-14-18-9-6-8-17(2)23(18)26-25(19)32/h6-9,12-14,20,22H,3-5,10-11,15-16H2,1-2H3,(H,26,32)
InChIKeyNXMZGDZYQKYPPT-UHFFFAOYSA-N
MW462.62 g/mol
LogP5.15
Rot. Bonds8

About 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one

3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 653699) has the molecular formula C25H30N6OS and a molecular weight of 462.62 g/mol. Its IUPAC name is 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
PubChem CID653699
Molecular FormulaC25H30N6OS
Molecular Weight462.62 g/mol
Exact Mass462.22
IUPAC Name3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O
InChIInChI=1S/C25H30N6OS/c1-3-22(24-27-28-29-31(24)20-10-4-5-11-20)30(16-21-12-7-13-33-21)15-19-14-18-9-6-8-17(2)23(18)26-25(19)32/h6-9,12-14,20,22H,3-5,10-11,15-16H2,1-2H3,(H,26,32)
InChIKeyNXMZGDZYQKYPPT-UHFFFAOYSA-N
XLogP5.15
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[cyclopentyl-[[1-(phenylmethyl)-5-tetrazolyl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one
CID 644452
7-Methyl-3-({[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-ylmethyl]-thiophen-2-ylmethyl-amino}-methyl)-1H-quinolin-2-one
CID 644918
3-({[1-(1-Cyclopentyl-1H-tetrazol-5-yl)-2-methyl-propyl]-thiophen-2-ylmethyl-amino}-methyl)-8-methyl-1H-quinolin-2-one
CID 648964
(5-{1-[(6-Methyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-thiophen-2-ylmethyl-amino]-propyl}-tetrazol-1-yl)-acetic acid ethyl ester
CID 649403
6-Methyl-3-({[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-ylmethyl]-thiophen-2-ylmethyl-amino}-methyl)-1H-quinolin-2-one
CID 649550
7,8-Dimethyl-3-({[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-ylmethyl]-thiophen-2-ylmethyl-amino}-methyl)-1H-quinolin-2-one
CID 654214
6-methyl-3-[[[1-(phenylmethyl)-5-tetrazolyl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 646682
3-{[Cyclohexyl-(1-cyclopentyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-8-methyl-1H-quinolin-2-one
CID 648681
3-({[1-(1-Cyclopentyl-1H-tetrazol-5-yl)-cyclopentyl]-thiophen-2-ylmethyl-amino}-methyl)-8-methyl-1H-quinolin-2-one
CID 649975
3-({[1-(1-Cyclopentyl-1H-tetrazol-5-yl)-propyl]-thiophen-2-ylmethyl-amino}-methyl)-6-methyl-1H-quinolin-2-one
CID 654769
3-{[(1-Benzyl-1H-tetrazol-5-ylmethyl)-thiophen-2-ylmethyl-amino]-methyl}-8-methyl-1H-quinolin-2-one
CID 655818
(5-{[(6-Methyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-thiophen-2-ylmethyl-amino]-methyl}-tetrazol-1-yl)-acetic acid ethyl ester
CID 1170669

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one (CID 653699) is 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one is CCC(c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O.
What is the InChIKey of 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is NXMZGDZYQKYPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6OS/c1-3-22(24-27-28-29-31(24)20-10-4-5-11-20)30(16-21-12-7-13-33-21)15-19-14-18-9-6-8-17(2)23(18)26-25(19)32/h6-9,12-14,20,22H,3-5,10-11,15-16H2,1-2H3,(H,26,32).
What are the key properties of 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 462.62 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 653699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).