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

C27H32N6OS — CID 649975

IUPAC3-[[[1-(1-cyclopentyltetrazol-5-yl)cyclopentyl]-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(CN(Cc3cccs3)C3(c4nnnn4C4CCCC4)CCCC3)c(=O)[nH]c12
InChIInChI=1S/C27H32N6OS/c1-19-8-6-9-20-16-21(25(34)28-24(19)20)17-32(18-23-12-7-15-35-23)27(13-4-5-14-27)26-29-30-31-33(26)22-10-2-3-11-22/h6-9,12,15-16,22H,2-5,10-11,13-14,17-18H2,1H3,(H,28,34)
InChIKeyZURYEFVILLDWMF-UHFFFAOYSA-N
MW488.66 g/mol
LogP5.47
Rot. Bonds7

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

3-[[[1-(1-cyclopentyltetrazol-5-yl)cyclopentyl]-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 649975) has the molecular formula C27H32N6OS and a molecular weight of 488.66 g/mol. Its IUPAC name is 3-[[[1-(1-cyclopentyltetrazol-5-yl)cyclopentyl]-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[1-(1-cyclopentyltetrazol-5-yl)cyclopentyl]-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
PubChem CID649975
Molecular FormulaC27H32N6OS
Molecular Weight488.66 g/mol
Exact Mass488.24
IUPAC Name3-[[[1-(1-cyclopentyltetrazol-5-yl)cyclopentyl]-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(CN(Cc3cccs3)C3(c4nnnn4C4CCCC4)CCCC3)c(=O)[nH]c12
InChIInChI=1S/C27H32N6OS/c1-19-8-6-9-20-16-21(25(34)28-24(19)20)17-32(18-23-12-7-15-35-23)27(13-4-5-14-27)26-29-30-31-33(26)22-10-2-3-11-22/h6-9,12,15-16,22H,2-5,10-11,13-14,17-18H2,1H3,(H,28,34)
InChIKeyZURYEFVILLDWMF-UHFFFAOYSA-N
XLogP5.47
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.66
LogP ≤ 55.47
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)cyclopentyl]-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[[1-(1-cyclopentyltetrazol-5-yl)cyclopentyl]-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one (CID 649975) is 3-[[[1-(1-cyclopentyltetrazol-5-yl)cyclopentyl]-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[1-(1-cyclopentyltetrazol-5-yl)cyclopentyl]-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[[1-(1-cyclopentyltetrazol-5-yl)cyclopentyl]-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc(CN(Cc3cccs3)C3(c4nnnn4C4CCCC4)CCCC3)c(=O)[nH]c12.
What is the InChIKey of 3-[[[1-(1-cyclopentyltetrazol-5-yl)cyclopentyl]-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is ZURYEFVILLDWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6OS/c1-19-8-6-9-20-16-21(25(34)28-24(19)20)17-32(18-23-12-7-15-35-23)27(13-4-5-14-27)26-29-30-31-33(26)22-10-2-3-11-22/h6-9,12,15-16,22H,2-5,10-11,13-14,17-18H2,1H3,(H,28,34).
What are the key properties of 3-[[[1-(1-cyclopentyltetrazol-5-yl)cyclopentyl]-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
3-[[[1-(1-cyclopentyltetrazol-5-yl)cyclopentyl]-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 488.66 g/mol, XLogP of 5.47, 7 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)cyclopentyl]-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 649975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).