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

C26H34N6O2 — CID 3203374

IUPAC3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(c3nnnn3C(C)(C)C)C(C)C)cc12
InChIInChI=1S/C26H34N6O2/c1-16(2)23(24-28-29-30-32(24)26(5,6)7)31(15-20-9-8-12-34-20)14-19-13-21-17(3)10-11-18(4)22(21)27-25(19)33/h8-13,16,23H,14-15H2,1-7H3,(H,27,33)
InChIKeyKJGVYRZQNLJRTO-UHFFFAOYSA-N
MW462.60 g/mol
LogP4.88
Rot. Bonds7

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

3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 3203374) has the molecular formula C26H34N6O2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
PubChem CID3203374
Molecular FormulaC26H34N6O2
Molecular Weight462.60 g/mol
Exact Mass462.27
IUPAC Name3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(c3nnnn3C(C)(C)C)C(C)C)cc12
InChIInChI=1S/C26H34N6O2/c1-16(2)23(24-28-29-30-32(24)26(5,6)7)31(15-20-9-8-12-34-20)14-19-13-21-17(3)10-11-18(4)22(21)27-25(19)33/h8-13,16,23H,14-15H2,1-7H3,(H,27,33)
InChIKeyKJGVYRZQNLJRTO-UHFFFAOYSA-N
XLogP4.88
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1465258
3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1436863
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1437994
3-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3204306
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1436069
3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 3204292
3-[[furan-2-ylmethyl-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 1436352
6-ethoxy-3-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one
CID 3204312
3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3203320
3-[[furan-2-ylmethyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3199966
3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3204177
3-[(R)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 40588828

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 3203374) is 3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one is Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(c3nnnn3C(C)(C)C)C(C)C)cc12.
What is the InChIKey of 3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The InChIKey is KJGVYRZQNLJRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2/c1-16(2)23(24-28-29-30-32(24)26(5,6)7)31(15-20-9-8-12-34-20)14-19-13-21-17(3)10-11-18(4)22(21)27-25(19)33/h8-13,16,23H,14-15H2,1-7H3,(H,27,33).
What are the key properties of 3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 462.60 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3203374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).