3-[(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one

C27H28N6O2S — CID 3187283

IUPAC3-[(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc(C(c3nnnn3C3CCCC3)N(Cc3ccco3)Cc3cccs3)c(=O)[nH]c2c1
InChIInChI=1S/C27H28N6O2S/c1-18-10-11-19-15-23(27(34)28-24(19)14-18)25(26-29-30-31-33(26)20-6-2-3-7-20)32(16-21-8-4-12-35-21)17-22-9-5-13-36-22/h4-5,8-15,20,25H,2-3,6-7,16-17H2,1H3,(H,28,34)
InChIKeyDDHJUPNIILBGRU-UHFFFAOYSA-N
MW500.63 g/mol
LogP5.38
Rot. Bonds8

About 3-[(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one

3-[(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 3187283) has the molecular formula C27H28N6O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is 3-[(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID3187283
Molecular FormulaC27H28N6O2S
Molecular Weight500.63 g/mol
Exact Mass500.20
IUPAC Name3-[(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc(C(c3nnnn3C3CCCC3)N(Cc3ccco3)Cc3cccs3)c(=O)[nH]c2c1
InChIInChI=1S/C27H28N6O2S/c1-18-10-11-19-15-23(27(34)28-24(19)14-18)25(26-29-30-31-33(26)20-6-2-3-7-20)32(16-21-8-4-12-35-21)17-22-9-5-13-36-22/h4-5,8-15,20,25H,2-3,6-7,16-17H2,1H3,(H,28,34)
InChIKeyDDHJUPNIILBGRU-UHFFFAOYSA-N
XLogP5.38
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-{(Furan-2-ylmethyl-thiophen-2-ylmethyl-amino)-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-methyl}-7-methyl-1H-quinolin-2-one
CID 649438
8-{[(1-Furan-2-ylmethyl-1H-tetrazol-5-ylmethyl)-thiophen-2-ylmethyl-amino]-methyl}-2,3-dihydro-6H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 651216
3-[(Benzyl-furan-2-ylmethyl-amino)-(1-cyclopentyl-1H-tetrazol-5-yl)-methyl]-7-methyl-1H-quinolin-2-one
CID 647576
3-[(2,3-Dihydro-indol-1-yl)-(1-furan-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 651714
2-(4-Furan-2-ylmethyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-acetamide
CID 3701194
3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1464007
6-ethyl-3-[[furan-2-ylmethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 1463979
3-[[furan-2-ylmethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1463980
3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200576
3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 3187127
3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3203220
3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3203469

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one (CID 3187283) is 3-[(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one is Cc1ccc2cc(C(c3nnnn3C3CCCC3)N(Cc3ccco3)Cc3cccs3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is DDHJUPNIILBGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2S/c1-18-10-11-19-15-23(27(34)28-24(19)14-18)25(26-29-30-31-33(26)20-6-2-3-7-20)32(16-21-8-4-12-35-21)17-22-9-5-13-36-22/h4-5,8-15,20,25H,2-3,6-7,16-17H2,1H3,(H,28,34).
What are the key properties of 3-[(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?
3-[(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 500.63 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3187283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).