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

C25H32N6O2 — CID 1465258

IUPAC3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2c(C)ccc(C)c2[nH]c1=O
InChIInChI=1S/C25H32N6O2/c1-7-21(23-27-28-29-31(23)25(4,5)6)30(15-19-9-8-12-33-19)14-18-13-20-16(2)10-11-17(3)22(20)26-24(18)32/h8-13,21H,7,14-15H2,1-6H3,(H,26,32)/t21-/m0/s1
InChIKeyMFVDDRDZTZHNEQ-NRFANRHFSA-N
MW448.57 g/mol
LogP4.63
Rot. Bonds7

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

3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 1465258) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
PubChem CID1465258
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2c(C)ccc(C)c2[nH]c1=O
InChIInChI=1S/C25H32N6O2/c1-7-21(23-27-28-29-31(23)25(4,5)6)30(15-19-9-8-12-33-19)14-18-13-20-16(2)10-11-17(3)22(20)26-24(18)32/h8-13,21H,7,14-15H2,1-6H3,(H,26,32)/t21-/m0/s1
InChIKeyMFVDDRDZTZHNEQ-NRFANRHFSA-N
XLogP4.63
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 ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3199966
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-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)butyl]-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1437070
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-benzyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1465195
3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1465111
3-[(S)-[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 40588968
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
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(3-hydroxypropyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 7382767
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

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 1465258) is 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one is CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2c(C)ccc(C)c2[nH]c1=O.
What is the InChIKey of 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The InChIKey is MFVDDRDZTZHNEQ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-7-21(23-27-28-29-31(23)25(4,5)6)30(15-19-9-8-12-33-19)14-18-13-20-16(2)10-11-17(3)22(20)26-24(18)32/h8-13,21H,7,14-15H2,1-6H3,(H,26,32)/t21-/m0/s1.
What are the key properties of 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 448.57 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1465258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).