3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one

C28H30N6O2 — CID 650011

IUPAC3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O
InChIInChI=1S/C28H30N6O2/c1-3-25(27-30-31-32-34(27)19-24-13-8-16-36-24)33(15-14-21-10-5-4-6-11-21)18-23-17-22-12-7-9-20(2)26(22)29-28(23)35/h4-13,16-17,25H,3,14-15,18-19H2,1-2H3,(H,29,35)
InChIKeyAYOKKHOJNMLLPS-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.66
Rot. Bonds10

About 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one

3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 650011) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
PubChem CID650011
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O
InChIInChI=1S/C28H30N6O2/c1-3-25(27-30-31-32-34(27)19-24-13-8-16-36-24)33(15-14-21-10-5-4-6-11-21)18-23-17-22-12-7-9-20(2)26(22)29-28(23)35/h4-13,16-17,25H,3,14-15,18-19H2,1-2H3,(H,29,35)
InChIKeyAYOKKHOJNMLLPS-UHFFFAOYSA-N
XLogP4.66
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
6-ethyl-3-[[[1-(2-furanylmethyl)-5-tetrazolyl]methyl-(phenylmethyl)amino]methyl]-1H-quinolin-2-one
CID 646225
3-[[[1-[1-(2-furanylmethyl)-5-tetrazolyl]-2-methylpropyl]-(2-oxolanylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 646349
3-{[Benzo[1,3]dioxol-5-ylmethyl-(1-furan-2-ylmethyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-5,8-dimethyl-1H-quinolin-2-one
CID 646473
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-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one (CID 650011) is 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one is CCC(c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O.
What is the InChIKey of 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is AYOKKHOJNMLLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-3-25(27-30-31-32-34(27)19-24-13-8-16-36-24)33(15-14-21-10-5-4-6-11-21)18-23-17-22-12-7-9-20(2)26(22)29-28(23)35/h4-13,16-17,25H,3,14-15,18-19H2,1-2H3,(H,29,35).
What are the key properties of 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 482.59 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 650011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).