3-[(1-benzyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one

C31H29N7O2 — CID 3187545

IUPAC3-[(1-benzyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc(C)c2[nH]c(=O)c(C(c3nnnn3Cc3ccccc3)N(Cc3cccnc3)Cc3ccco3)cc12
InChIInChI=1S/C31H29N7O2/c1-21-12-13-22(2)28-26(21)16-27(31(39)33-28)29(30-34-35-36-38(30)19-23-8-4-3-5-9-23)37(20-25-11-7-15-40-25)18-24-10-6-14-32-17-24/h3-17,29H,18-20H2,1-2H3,(H,33,39)
InChIKeyHDOQFYHUYPFAEX-UHFFFAOYSA-N
MW531.62 g/mol
LogP4.96
Rot. Bonds9

About 3-[(1-benzyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[(1-benzyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 3187545) has the molecular formula C31H29N7O2 and a molecular weight of 531.62 g/mol. Its IUPAC name is 3-[(1-benzyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-benzyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
PubChem CID3187545
Molecular FormulaC31H29N7O2
Molecular Weight531.62 g/mol
Exact Mass531.24
IUPAC Name3-[(1-benzyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc(C)c2[nH]c(=O)c(C(c3nnnn3Cc3ccccc3)N(Cc3cccnc3)Cc3ccco3)cc12
InChIInChI=1S/C31H29N7O2/c1-21-12-13-22(2)28-26(21)16-27(31(39)33-28)29(30-34-35-36-38(30)19-23-8-4-3-5-9-23)37(20-25-11-7-15-40-25)18-24-10-6-14-32-17-24/h3-17,29H,18-20H2,1-2H3,(H,33,39)
InChIKeyHDOQFYHUYPFAEX-UHFFFAOYSA-N
XLogP4.96
TPSA105.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(R)-[benzyl(furan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 40611292
7-[(S)-(1-benzyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1074636
3-[(R)-[benzyl(pyridin-3-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 28607727
3-[[benzyl(furan-2-ylmethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3187444
3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3150087
3-[(1-benzyltetrazol-5-yl)-[benzyl(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3187584
3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 40611269
3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3187215
3-[(S)-[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1470742
3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1436863
3-[[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3187558
3-[(R)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 40591706

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(1-benzyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 3187545) is 3-[(1-benzyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-benzyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-benzyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one is Cc1ccc(C)c2[nH]c(=O)c(C(c3nnnn3Cc3ccccc3)N(Cc3cccnc3)Cc3ccco3)cc12.
What is the InChIKey of 3-[(1-benzyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The InChIKey is HDOQFYHUYPFAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O2/c1-21-12-13-22(2)28-26(21)16-27(31(39)33-28)29(30-34-35-36-38(30)19-23-8-4-3-5-9-23)37(20-25-11-7-15-40-25)18-24-10-6-14-32-17-24/h3-17,29H,18-20H2,1-2H3,(H,33,39).
What are the key properties of 3-[(1-benzyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
3-[(1-benzyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 531.62 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3187545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).