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

C28H30N6O2 — CID 1465111

IUPAC3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O
InChIInChI=1S/C28H30N6O2/c1-4-26(27-30-31-32-34(27)16-21-9-6-5-7-10-21)33(18-23-11-8-12-36-23)17-22-15-24-20(3)13-19(2)14-25(24)29-28(22)35/h5-15,26H,4,16-18H2,1-3H3,(H,29,35)/t26-/m0/s1
InChIKeyRODVBIUFYMLDME-SANMLTNESA-N
MW482.59 g/mol
LogP4.93
Rot. Bonds9

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

3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 1465111) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
PubChem CID1465111
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O
InChIInChI=1S/C28H30N6O2/c1-4-26(27-30-31-32-34(27)16-21-9-6-5-7-10-21)33(18-23-11-8-12-36-23)17-22-15-24-20(3)13-19(2)14-25(24)29-28(22)35/h5-15,26H,4,16-18H2,1-3H3,(H,29,35)/t26-/m0/s1
InChIKeyRODVBIUFYMLDME-SANMLTNESA-N
XLogP4.93
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[furan-2-ylmethyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3203656
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-[[1-(1-benzyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3199887
3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1465195
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
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-[[benzyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1464948
3-[[benzyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3199836
6-ethoxy-3-[[furan-2-ylmethyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one
CID 3201105

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 1465111) is 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O.
What is the InChIKey of 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The InChIKey is RODVBIUFYMLDME-SANMLTNESA-N. The full InChI is InChI=1S/C28H30N6O2/c1-4-26(27-30-31-32-34(27)16-21-9-6-5-7-10-21)33(18-23-11-8-12-36-23)17-22-15-24-20(3)13-19(2)14-25(24)29-28(22)35/h5-15,26H,4,16-18H2,1-3H3,(H,29,35)/t26-/m0/s1.
What are the key properties of 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 482.59 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1465111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).