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

C27H36N6OS — CID 1436554

IUPAC6,7-dimethyl-3-[[[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O
InChIInChI=1S/C27H36N6OS/c1-8-27(6,7)33-25(29-30-31-33)24(17(2)3)32(16-22-10-9-11-35-22)15-21-14-20-12-18(4)19(5)13-23(20)28-26(21)34/h9-14,17,24H,8,15-16H2,1-7H3,(H,28,34)/t24-/m1/s1
InChIKeyZOTKPPAGMBHHHX-XMMPIXPASA-N
MW492.69 g/mol
LogP5.74
Rot. Bonds9

About 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

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 (PubChem CID 1436554) has the molecular formula C27H36N6OS and a molecular weight of 492.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,7-dimethyl-3-[[[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
PubChem CID1436554
Molecular FormulaC27H36N6OS
Molecular Weight492.69 g/mol
Exact Mass492.27
IUPAC Name6,7-dimethyl-3-[[[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O
InChIInChI=1S/C27H36N6OS/c1-8-27(6,7)33-25(29-30-31-33)24(17(2)3)32(16-22-10-9-11-35-22)15-21-14-20-12-18(4)19(5)13-23(20)28-26(21)34/h9-14,17,24H,8,15-16H2,1-7H3,(H,28,34)/t24-/m1/s1
InChIKeyZOTKPPAGMBHHHX-XMMPIXPASA-N
XLogP5.74
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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
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
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1436489
3-[[3-hydroxypropyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3203257
3-[[cyclopentyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3203216
3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1436525
5,7-dimethyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3199843
6,8-dimethyl-3-[[[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 1465418
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
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is ZOTKPPAGMBHHHX-XMMPIXPASA-N. The full InChI is InChI=1S/C27H36N6OS/c1-8-27(6,7)33-25(29-30-31-33)24(17(2)3)32(16-22-10-9-11-35-22)15-21-14-20-12-18(4)19(5)13-23(20)28-26(21)34/h9-14,17,24H,8,15-16H2,1-7H3,(H,28,34)/t24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 492.69 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 1436554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).