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

C25H30N6OS — CID 654769

IUPAC3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C25H30N6OS/c1-3-23(24-27-28-29-31(24)20-7-4-5-8-20)30(16-21-9-6-12-33-21)15-19-14-18-13-17(2)10-11-22(18)26-25(19)32/h6,9-14,20,23H,3-5,7-8,15-16H2,1-2H3,(H,26,32)
InChIKeyFKIJJURFHQMUJL-UHFFFAOYSA-N
MW462.62 g/mol
LogP5.15
Rot. Bonds8

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

3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 654769) 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]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
PubChem CID654769
Molecular FormulaC25H30N6OS
Molecular Weight462.62 g/mol
Exact Mass462.22
IUPAC Name3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C25H30N6OS/c1-3-23(24-27-28-29-31(24)20-7-4-5-8-20)30(16-21-9-6-12-33-21)15-19-14-18-13-17(2)10-11-22(18)26-25(19)32/h6,9-14,20,23H,3-5,7-8,15-16H2,1-2H3,(H,26,32)
InChIKeyFKIJJURFHQMUJL-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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one (CID 654769) is 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one is CCC(c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O.
What is the InChIKey of 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is FKIJJURFHQMUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6OS/c1-3-23(24-27-28-29-31(24)20-7-4-5-8-20)30(16-21-9-6-12-33-21)15-19-14-18-13-17(2)10-11-22(18)26-25(19)32/h6,9-14,20,23H,3-5,7-8,15-16H2,1-2H3,(H,26,32).
What are the key properties of 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-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]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 654769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).