3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(2-methylbutyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine

C22H31N7OS — CID 67478620

IUPAC3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(2-methylbutyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine
SMILESCCC(C)CNC1CSc2nc(N)nc3c2c(nn3Cc2ncc(C)c(OC)c2C)C1
InChIInChI=1S/C22H31N7OS/c1-6-12(2)8-24-15-7-16-18-20(26-22(23)27-21(18)31-11-15)29(28-16)10-17-14(4)19(30-5)13(3)9-25-17/h9,12,15,24H,6-8,10-11H2,1-5H3,(H2,23,26,27)
InChIKeyWVUJJRPRKYUCKE-UHFFFAOYSA-N
MW441.61 g/mol
LogP3.13
Rot. Bonds7

About 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(2-methylbutyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine

3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(2-methylbutyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine (PubChem CID 67478620) has the molecular formula C22H31N7OS and a molecular weight of 441.61 g/mol. Its IUPAC name is 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(2-methylbutyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine.

Molecular Properties

Compound Name3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(2-methylbutyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine
PubChem CID67478620
Molecular FormulaC22H31N7OS
Molecular Weight441.61 g/mol
Exact Mass441.23
IUPAC Name3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(2-methylbutyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine
SMILESCCC(C)CNC1CSc2nc(N)nc3c2c(nn3Cc2ncc(C)c(OC)c2C)C1
InChIInChI=1S/C22H31N7OS/c1-6-12(2)8-24-15-7-16-18-20(26-22(23)27-21(18)31-11-15)29(28-16)10-17-14(4)19(30-5)13(3)9-25-17/h9,12,15,24H,6-8,10-11H2,1-5H3,(H2,23,26,27)
InChIKeyWVUJJRPRKYUCKE-UHFFFAOYSA-N
XLogP3.13
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(2-methylbutyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(2-methylbutyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine?
The IUPAC name of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(2-methylbutyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine (CID 67478620) is 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(2-methylbutyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine.
What is the SMILES notation for 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(2-methylbutyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine?
The canonical SMILES for 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(2-methylbutyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine is CCC(C)CNC1CSc2nc(N)nc3c2c(nn3Cc2ncc(C)c(OC)c2C)C1.
What is the InChIKey of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(2-methylbutyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine?
The InChIKey is WVUJJRPRKYUCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7OS/c1-6-12(2)8-24-15-7-16-18-20(26-22(23)27-21(18)31-11-15)29(28-16)10-17-14(4)19(30-5)13(3)9-25-17/h9,12,15,24H,6-8,10-11H2,1-5H3,(H2,23,26,27).
What are the key properties of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(2-methylbutyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine?
3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(2-methylbutyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine has a molecular weight of 441.61 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(2-methylbutyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine is sourced from PubChem (CID 67478620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).