3-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one

C26H26N6O2 — CID 646225

IUPAC3-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3Cc3ccco3)cc2c1
InChIInChI=1S/C26H26N6O2/c1-2-19-10-11-24-21(13-19)14-22(26(33)27-24)16-31(15-20-7-4-3-5-8-20)18-25-28-29-30-32(25)17-23-9-6-12-34-23/h3-14H,2,15-18H2,1H3,(H,27,33)
InChIKeyJINCUPVACKAPQS-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.92
Rot. Bonds9

About 3-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one

3-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 646225) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
PubChem CID646225
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name3-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3Cc3ccco3)cc2c1
InChIInChI=1S/C26H26N6O2/c1-2-19-10-11-24-21(13-19)14-22(26(33)27-24)16-31(15-20-7-4-3-5-8-20)18-25-28-29-30-32(25)17-23-9-6-12-34-23/h3-14H,2,15-18H2,1H3,(H,27,33)
InChIKeyJINCUPVACKAPQS-UHFFFAOYSA-N
XLogP3.92
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-[(2,4-Dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 648696
3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-furanylmethyl)-5-tetrazolyl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 644541
3-{(1-tert-Butyl-1H-tetrazol-5-yl)-[4-(furan-2-carbonyl)-piperazin-1-yl]-methyl}-6,8-dimethyl-1H-quinolin-2-one
CID 644766
(5-{[(6,8-Dimethyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-(4-methoxy-benzyl)-amino]-methyl}-tetrazol-1-yl)-acetic acid ethyl ester
CID 644819
3-{[Cyclohexyl-(1-furan-2-ylmethyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-6-ethoxy-1H-quinolin-2-one
CID 645256
6-Ethyl-3-({(4-methoxy-benzyl)-[1-(2-methoxy-ethyl)-1H-tetrazol-5-ylmethyl]-amino}-methyl)-1H-quinolin-2-one
CID 645419
3-{[(1-Furan-2-ylmethyl-1H-tetrazol-5-ylmethyl)-phenethyl-amino]-methyl}-7-methoxy-1H-quinolin-2-one
CID 645429
3-[(1-tert-butyl-5-tetrazolyl)-[2-furanylmethyl(2-oxolanylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 645974
3-({[1-(1-Benzyl-1H-tetrazol-5-yl)-propyl]-furan-2-ylmethyl-amino}-methyl)-6-ethoxy-1H-quinolin-2-one
CID 646133
3-[[[1-[1-(2-furanylmethyl)-5-tetrazolyl]-2-methylpropyl]-(2-oxolanylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 646349
6-ethoxy-3-[[2-oxolanylmethyl-[[1-(2-phenylethyl)-5-tetrazolyl]methyl]amino]methyl]-1H-quinolin-2-one
CID 647004
6-Ethyl-3-{[1-(4-methoxy-benzyl)-1H-tetrazol-5-yl]-morpholin-4-yl-methyl}-1H-quinolin-2-one
CID 647792

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one (CID 646225) is 3-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3Cc3ccco3)cc2c1.
What is the InChIKey of 3-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one?
The InChIKey is JINCUPVACKAPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-2-19-10-11-24-21(13-19)14-22(26(33)27-24)16-31(15-20-7-4-3-5-8-20)18-25-28-29-30-32(25)17-23-9-6-12-34-23/h3-14H,2,15-18H2,1H3,(H,27,33).
What are the key properties of 3-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one?
3-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 454.53 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 646225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).