3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one

C26H34N6O3S — CID 1436489

IUPAC3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCOc1cc2cc(CN(Cc3cccs3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2cc1OC
InChIInChI=1S/C26H34N6O3S/c1-16(2)23(24-28-29-30-32(24)26(3,4)5)31(15-19-9-8-10-36-19)14-18-11-17-12-21(34-6)22(35-7)13-20(17)27-25(18)33/h8-13,16,23H,14-15H2,1-7H3,(H,27,33)/t23-/m1/s1
InChIKeyYVNFIJMTGRYWDM-HSZRJFAPSA-N
MW510.66 g/mol
LogP4.75
Rot. Bonds9

About 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one

3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 1436489) has the molecular formula C26H34N6O3S and a molecular weight of 510.66 g/mol. Its IUPAC name is 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
PubChem CID1436489
Molecular FormulaC26H34N6O3S
Molecular Weight510.66 g/mol
Exact Mass510.24
IUPAC Name3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCOc1cc2cc(CN(Cc3cccs3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2cc1OC
InChIInChI=1S/C26H34N6O3S/c1-16(2)23(24-28-29-30-32(24)26(3,4)5)31(15-19-9-8-10-36-19)14-18-11-17-12-21(34-6)22(35-7)13-20(17)27-25(18)33/h8-13,16,23H,14-15H2,1-7H3,(H,27,33)/t23-/m1/s1
InChIKeyYVNFIJMTGRYWDM-HSZRJFAPSA-N
XLogP4.75
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6,7-dimethyl-3-[[[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3203214
6,7-dimethyl-3-[[[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 1436554
5,7-dimethyl-3-[[[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3203294
7-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3200759
3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1436116
3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200757
3-[[[1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3203055
3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1436525
3-[[benzyl-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1436107
3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 3199674
3-[[[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1464944
7-methoxy-3-[[[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 1436409

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one (CID 1436489) is 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one is COc1cc2cc(CN(Cc3cccs3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2cc1OC.
What is the InChIKey of 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The InChIKey is YVNFIJMTGRYWDM-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H34N6O3S/c1-16(2)23(24-28-29-30-32(24)26(3,4)5)31(15-19-9-8-10-36-19)14-18-11-17-12-21(34-6)22(35-7)13-20(17)27-25(18)33/h8-13,16,23H,14-15H2,1-7H3,(H,27,33)/t23-/m1/s1.
What are the key properties of 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 510.66 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 1436489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).