(1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(7,8-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine

C26H33N9S — CID 1459721

IUPAC(1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(7,8-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine
SMILESCc1cc2cc(CN(Cc3cccs3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c3nnnn3c2cc1C
InChIInChI=1S/C26H33N9S/c1-16(2)23(25-28-30-32-35(25)26(5,6)7)33(15-21-9-8-10-36-21)14-20-13-19-11-17(3)18(4)12-22(19)34-24(20)27-29-31-34/h8-13,16,23H,14-15H2,1-7H3/t23-/m0/s1
InChIKeyUOMJZCCMSGBXEW-QHCPKHFHSA-N
MW503.68 g/mol
LogP5.10
Rot. Bonds7

About (1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(7,8-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine

(1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(7,8-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine (PubChem CID 1459721) has the molecular formula C26H33N9S and a molecular weight of 503.68 g/mol. Its IUPAC name is (1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(7,8-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name(1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(7,8-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine
PubChem CID1459721
Molecular FormulaC26H33N9S
Molecular Weight503.68 g/mol
Exact Mass503.26
IUPAC Name(1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(7,8-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine
SMILESCc1cc2cc(CN(Cc3cccs3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c3nnnn3c2cc1C
InChIInChI=1S/C26H33N9S/c1-16(2)23(25-28-30-32-35(25)26(5,6)7)33(15-21-9-8-10-36-21)14-20-13-19-11-17(3)18(4)12-22(19)34-24(20)27-29-31-34/h8-13,16,23H,14-15H2,1-7H3/t23-/m0/s1
InChIKeyUOMJZCCMSGBXEW-QHCPKHFHSA-N
XLogP5.10
TPSA89.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.68
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(7,8-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine with MolForge

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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
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1436489
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
2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 3193719
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-[[1-(1-tert-butyltetrazol-5-yl)butyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 3204467
3-[[benzyl-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1436107
3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200757
3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3204177
(1R)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 1438756
3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3203320

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(7,8-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine?
The IUPAC name of (1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(7,8-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine (CID 1459721) is (1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(7,8-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine.
What is the SMILES notation for (1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(7,8-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine?
The canonical SMILES for (1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(7,8-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine is Cc1cc2cc(CN(Cc3cccs3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c3nnnn3c2cc1C.
What is the InChIKey of (1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(7,8-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine?
The InChIKey is UOMJZCCMSGBXEW-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H33N9S/c1-16(2)23(25-28-30-32-35(25)26(5,6)7)33(15-21-9-8-10-36-21)14-20-13-19-11-17(3)18(4)12-22(19)34-24(20)27-29-31-34/h8-13,16,23H,14-15H2,1-7H3/t23-/m0/s1.
What are the key properties of (1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(7,8-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine?
(1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(7,8-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine has a molecular weight of 503.68 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(7,8-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 1459721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).