3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)butyl]-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one

C25H32N6O2 — CID 1437070

IUPAC3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)butyl]-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O
InChIInChI=1S/C25H32N6O2/c1-6-8-22(23-27-28-29-31(23)25(3,4)5)30(16-20-9-7-12-33-20)15-19-14-18-11-10-17(2)13-21(18)26-24(19)32/h7,9-14,22H,6,8,15-16H2,1-5H3,(H,26,32)/t22-/m1/s1
InChIKeySHFCTVSKHDCLAG-JOCHJYFZSA-N
MW448.57 g/mol
LogP4.71
Rot. Bonds8

About 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)butyl]-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one

3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)butyl]-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 1437070) 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)butyl]-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)butyl]-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID1437070
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)butyl]-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O
InChIInChI=1S/C25H32N6O2/c1-6-8-22(23-27-28-29-31(23)25(3,4)5)30(16-20-9-7-12-33-20)15-19-14-18-11-10-17(2)13-21(18)26-24(19)32/h7,9-14,22H,6,8,15-16H2,1-5H3,(H,26,32)/t22-/m1/s1
InChIKeySHFCTVSKHDCLAG-JOCHJYFZSA-N
XLogP4.71
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[benzyl-[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1437063
3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199238
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1437994
3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 40612000
6-ethoxy-3-[[furan-2-ylmethyl-[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one
CID 1438807
3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1074240
3-[[furan-2-ylmethyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199355
3-[(R)-[benzyl(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 40588927
6-methyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one
CID 3204505
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-tert-butyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1465258

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)butyl]-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)butyl]-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one (CID 1437070) is 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)butyl]-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)butyl]-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)butyl]-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one is CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O.
What is the InChIKey of 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)butyl]-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is SHFCTVSKHDCLAG-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-6-8-22(23-27-28-29-31(23)25(3,4)5)30(16-20-9-7-12-33-20)15-19-14-18-11-10-17(2)13-21(18)26-24(19)32/h7,9-14,22H,6,8,15-16H2,1-5H3,(H,26,32)/t22-/m1/s1.
What are the key properties of 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)butyl]-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)butyl]-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 448.57 g/mol, XLogP of 4.71, 8 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)butyl]-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1437070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).