3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one

C25H32N6O2 — CID 1437994

IUPAC3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1
InChIInChI=1S/C25H32N6O2/c1-16(2)22(23-27-28-29-31(23)25(4,5)6)30(15-20-8-7-11-33-20)14-19-13-18-12-17(3)9-10-21(18)26-24(19)32/h7-13,16,22H,14-15H2,1-6H3,(H,26,32)/t22-/m1/s1
InChIKeyOISSBSYTGZSADJ-JOCHJYFZSA-N
MW448.57 g/mol
LogP4.57
Rot. Bonds7

About 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one

3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 1437994) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
PubChem CID1437994
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1
InChIInChI=1S/C25H32N6O2/c1-16(2)22(23-27-28-29-31(23)25(4,5)6)30(15-20-8-7-11-33-20)14-19-13-18-12-17(3)9-10-21(18)26-24(19)32/h7-13,16,22H,14-15H2,1-6H3,(H,26,32)/t22-/m1/s1
InChIKeyOISSBSYTGZSADJ-JOCHJYFZSA-N
XLogP4.57
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1436069
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]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3203374
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)butyl]-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1437070
3-[[benzyl-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1436107
3-[[(1-tert-butyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170562
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
3-[[furan-2-ylmethyl-[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1464514
3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1436116
6-methyl-3-[[[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 6557705
6-methyl-3-[[[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(oxolan-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3204275

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one (CID 1437994) is 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1.
What is the InChIKey of 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is OISSBSYTGZSADJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-16(2)22(23-27-28-29-31(23)25(4,5)6)30(15-20-8-7-11-33-20)14-19-13-18-12-17(3)9-10-21(18)26-24(19)32/h7-13,16,22H,14-15H2,1-6H3,(H,26,32)/t22-/m1/s1.
What are the key properties of 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 448.57 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1437994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).