3-[[furan-2-ylmethyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one

C27H30N6O3 — CID 3203656

IUPAC3-[[furan-2-ylmethyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCCCC(c1nnnn1Cc1ccco1)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O
InChIInChI=1S/C27H30N6O3/c1-4-7-25(26-29-30-31-33(26)17-22-9-6-11-36-22)32(16-21-8-5-10-35-21)15-20-14-23-19(3)12-18(2)13-24(23)28-27(20)34/h5-6,8-14,25H,4,7,15-17H2,1-3H3,(H,28,34)
InChIKeyYPNNXPSDEPAAMQ-UHFFFAOYSA-N
MW486.58 g/mol
LogP4.91
Rot. Bonds10

About 3-[[furan-2-ylmethyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[[furan-2-ylmethyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 3203656) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 3-[[furan-2-ylmethyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[furan-2-ylmethyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
PubChem CID3203656
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name3-[[furan-2-ylmethyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCCCC(c1nnnn1Cc1ccco1)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O
InChIInChI=1S/C27H30N6O3/c1-4-7-25(26-29-30-31-33(26)17-22-9-6-11-36-22)32(16-21-8-5-10-35-21)15-20-14-23-19(3)12-18(2)13-24(23)28-27(20)34/h5-6,8-14,25H,4,7,15-17H2,1-3H3,(H,28,34)
InChIKeyYPNNXPSDEPAAMQ-UHFFFAOYSA-N
XLogP4.91
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1465111
3-[[[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[(4-methylphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1465144
3-[[[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1465157
3-[[[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1465154
3-[[furan-2-ylmethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 51667751
8-[[benzyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 3203549
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(furan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3199854
3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1465100
3-[[cyclopentyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3203335
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)butyl]-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1437070
3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3204110
3-[[cyclopentyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204139

Frequently Asked Questions

What is the IUPAC name of 3-[[furan-2-ylmethyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[furan-2-ylmethyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 3203656) is 3-[[furan-2-ylmethyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[furan-2-ylmethyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[furan-2-ylmethyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is CCCC(c1nnnn1Cc1ccco1)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O.
What is the InChIKey of 3-[[furan-2-ylmethyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The InChIKey is YPNNXPSDEPAAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-4-7-25(26-29-30-31-33(26)17-22-9-6-11-36-22)32(16-21-8-5-10-35-21)15-20-14-23-19(3)12-18(2)13-24(23)28-27(20)34/h5-6,8-14,25H,4,7,15-17H2,1-3H3,(H,28,34).
What are the key properties of 3-[[furan-2-ylmethyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
3-[[furan-2-ylmethyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 486.58 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[furan-2-ylmethyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3203656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).