8-methoxy-5-methyl-2-[[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione

C25H31N7OS — CID 51509800

IUPAC8-methoxy-5-methyl-2-[[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione
SMILESCOc1ccc2c(C)cc3nn(CN4CCC[C@@H](c5nnc6n5CCCCC6)C4)c(=S)n3c2c1
InChIInChI=1S/C25H31N7OS/c1-17-13-23-28-31(25(34)32(23)21-14-19(33-2)9-10-20(17)21)16-29-11-6-7-18(15-29)24-27-26-22-8-4-3-5-12-30(22)24/h9-10,13-14,18H,3-8,11-12,15-16H2,1-2H3/t18-/m1/s1
InChIKeyLMSOWQJGOBVRBV-GOSISDBHSA-N
MW477.64 g/mol
LogP4.49
Rot. Bonds4

About 8-methoxy-5-methyl-2-[[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione

8-methoxy-5-methyl-2-[[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione (PubChem CID 51509800) has the molecular formula C25H31N7OS and a molecular weight of 477.64 g/mol. Its IUPAC name is 8-methoxy-5-methyl-2-[[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione.

Molecular Properties

Compound Name8-methoxy-5-methyl-2-[[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione
PubChem CID51509800
Molecular FormulaC25H31N7OS
Molecular Weight477.64 g/mol
Exact Mass477.23
IUPAC Name8-methoxy-5-methyl-2-[[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione
SMILESCOc1ccc2c(C)cc3nn(CN4CCC[C@@H](c5nnc6n5CCCCC6)C4)c(=S)n3c2c1
InChIInChI=1S/C25H31N7OS/c1-17-13-23-28-31(25(34)32(23)21-14-19(33-2)9-10-20(17)21)16-29-11-6-7-18(15-29)24-27-26-22-8-4-3-5-12-30(22)24/h9-10,13-14,18H,3-8,11-12,15-16H2,1-2H3/t18-/m1/s1
InChIKeyLMSOWQJGOBVRBV-GOSISDBHSA-N
XLogP4.49
TPSA65.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.64
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-5-methyl-2-[[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione?
The IUPAC name of 8-methoxy-5-methyl-2-[[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione (CID 51509800) is 8-methoxy-5-methyl-2-[[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione.
What is the SMILES notation for 8-methoxy-5-methyl-2-[[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione?
The canonical SMILES for 8-methoxy-5-methyl-2-[[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione is COc1ccc2c(C)cc3nn(CN4CCC[C@@H](c5nnc6n5CCCCC6)C4)c(=S)n3c2c1.
What is the InChIKey of 8-methoxy-5-methyl-2-[[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione?
The InChIKey is LMSOWQJGOBVRBV-GOSISDBHSA-N. The full InChI is InChI=1S/C25H31N7OS/c1-17-13-23-28-31(25(34)32(23)21-14-19(33-2)9-10-20(17)21)16-29-11-6-7-18(15-29)24-27-26-22-8-4-3-5-12-30(22)24/h9-10,13-14,18H,3-8,11-12,15-16H2,1-2H3/t18-/m1/s1.
What are the key properties of 8-methoxy-5-methyl-2-[[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione?
8-methoxy-5-methyl-2-[[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione has a molecular weight of 477.64 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-5-methyl-2-[[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione is sourced from PubChem (CID 51509800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).