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

C26H34N6O2 — CID 1436069

IUPAC3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1
InChIInChI=1S/C26H34N6O2/c1-7-18-10-11-22-19(13-18)14-20(25(33)27-22)15-31(16-21-9-8-12-34-21)23(17(2)3)24-28-29-30-32(24)26(4,5)6/h8-14,17,23H,7,15-16H2,1-6H3,(H,27,33)/t23-/m1/s1
InChIKeyFFNIDFJKHYHXAG-HSZRJFAPSA-N
MW462.60 g/mol
LogP4.82
Rot. Bonds8

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

3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 1436069) has the molecular formula C26H34N6O2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
PubChem CID1436069
Molecular FormulaC26H34N6O2
Molecular Weight462.60 g/mol
Exact Mass462.27
IUPAC Name3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1
InChIInChI=1S/C26H34N6O2/c1-7-18-10-11-22-19(13-18)14-20(25(33)27-22)15-31(16-21-9-8-12-34-21)23(17(2)3)24-28-29-30-32(24)26(4,5)6/h8-14,17,23H,7,15-16H2,1-6H3,(H,27,33)/t23-/m1/s1
InChIKeyFFNIDFJKHYHXAG-HSZRJFAPSA-N
XLogP4.82
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 54.82
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-methyl-1H-quinolin-2-one
CID 1437994
3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1436089
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-[(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3150055
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-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3204306
3-[(R)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1074211
3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199208
3-[[benzyl-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1436107
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)butyl]-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1437070
6-ethyl-3-[(S)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 40586928

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-ethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one (CID 1436069) is 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-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-ethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[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-ethyl-1H-quinolin-2-one?
The InChIKey is FFNIDFJKHYHXAG-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H34N6O2/c1-7-18-10-11-22-19(13-18)14-20(25(33)27-22)15-31(16-21-9-8-12-34-21)23(17(2)3)24-28-29-30-32(24)26(4,5)6/h8-14,17,23H,7,15-16H2,1-6H3,(H,27,33)/t23-/m1/s1.
What are the key properties of 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one?
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 462.60 g/mol, XLogP of 4.82, 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)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 1436069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).