4,5,13-trimethyl-7-(5-methyl-2-pyridinyl)spiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]

C19H19N5S — CID 171071707

IUPAC4,5,13-trimethyl-7-(5-methyl-2-pyridinyl)spiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]
SMILESCc1ccc(C2=NC3(CC3)c3nnc(C)n3-c3sc(C)c(C)c32)nc1
InChIInChI=1S/C19H19N5S/c1-10-5-6-14(20-9-10)16-15-11(2)12(3)25-17(15)24-13(4)22-23-18(24)19(21-16)7-8-19/h5-6,9H,7-8H2,1-4H3
InChIKeyHXPXMGIDFNTWMD-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.80
Rot. Bonds1

About 4,5,13-trimethyl-7-(5-methyl-2-pyridinyl)spiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]

4,5,13-trimethyl-7-(5-methyl-2-pyridinyl)spiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane] (PubChem CID 171071707) has the molecular formula C19H19N5S and a molecular weight of 349.46 g/mol. Its IUPAC name is 4,5,13-trimethyl-7-(5-methyl-2-pyridinyl)spiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane].

Molecular Properties

Compound Name4,5,13-trimethyl-7-(5-methyl-2-pyridinyl)spiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]
PubChem CID171071707
Molecular FormulaC19H19N5S
Molecular Weight349.46 g/mol
Exact Mass349.14
IUPAC Name4,5,13-trimethyl-7-(5-methyl-2-pyridinyl)spiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]
SMILESCc1ccc(C2=NC3(CC3)c3nnc(C)n3-c3sc(C)c(C)c32)nc1
InChIInChI=1S/C19H19N5S/c1-10-5-6-14(20-9-10)16-15-11(2)12(3)25-17(15)24-13(4)22-23-18(24)19(21-16)7-8-19/h5-6,9H,7-8H2,1-4H3
InChIKeyHXPXMGIDFNTWMD-UHFFFAOYSA-N
XLogP3.80
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,5,13-trimethyl-7-(5-methyl-2-pyridinyl)spiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane] with MolForge

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Related Compounds

(2'R,9S)-7-(4-chlorophenyl)-2',4,5,13-tetramethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]
CID 57405267
ethane;4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 171070844
7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclobutane];5-[6-(4-fluorophenyl)-1-methylspiro[[1,2]oxazolo[5,4-d][2]benzazepine-4,1'-cyclopropane]-8-yl]pyridin-2-amine;methane
CID 157350118
4,5,13-trimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 67755663
ethane;propan-2-one;4,5,13-trimethyl-7-(2-methylpyrimidin-5-yl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 145261879
2-methyl-1,3-oxazole;4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 171070959
[(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 168814130
7-(4-chlorophenyl)-4,5,13-trimethyl-9-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 139520052
7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-amine
CID 19696132
N-[[7-(4-chlorophenyl)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2-dimethylpropanamide
CID 131971411
(2S)-2-[7-[4-(5-cyano-2-pyridinyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid
CID 67446228
2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethane-1,1-diol
CID 123715073

Frequently Asked Questions

What is the IUPAC name of 4,5,13-trimethyl-7-(5-methyl-2-pyridinyl)spiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]?
The IUPAC name of 4,5,13-trimethyl-7-(5-methyl-2-pyridinyl)spiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane] (CID 171071707) is 4,5,13-trimethyl-7-(5-methyl-2-pyridinyl)spiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane].
What is the SMILES notation for 4,5,13-trimethyl-7-(5-methyl-2-pyridinyl)spiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]?
The canonical SMILES for 4,5,13-trimethyl-7-(5-methyl-2-pyridinyl)spiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane] is Cc1ccc(C2=NC3(CC3)c3nnc(C)n3-c3sc(C)c(C)c32)nc1.
What is the InChIKey of 4,5,13-trimethyl-7-(5-methyl-2-pyridinyl)spiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]?
The InChIKey is HXPXMGIDFNTWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5S/c1-10-5-6-14(20-9-10)16-15-11(2)12(3)25-17(15)24-13(4)22-23-18(24)19(21-16)7-8-19/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 4,5,13-trimethyl-7-(5-methyl-2-pyridinyl)spiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]?
4,5,13-trimethyl-7-(5-methyl-2-pyridinyl)spiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane] has a molecular weight of 349.46 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,13-trimethyl-7-(5-methyl-2-pyridinyl)spiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane] is sourced from PubChem (CID 171071707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).