3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-piperidin-1-yl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine

C22H29N7OS — CID 59311390

IUPAC3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-piperidin-1-yl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(N2CCCCC2)C3)c1C
InChIInChI=1S/C22H29N7OS/c1-13-10-24-17(14(2)19(13)30-3)11-29-20-18-16(27-29)9-15(28-7-5-4-6-8-28)12-31-21(18)26-22(23)25-20/h10,15H,4-9,11-12H2,1-3H3,(H2,23,25,26)
InChIKeyIVWQKAJOXHKAFX-UHFFFAOYSA-N
MW439.59 g/mol
LogP2.98
Rot. Bonds4

About 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-piperidin-1-yl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine

3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-piperidin-1-yl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine (PubChem CID 59311390) has the molecular formula C22H29N7OS and a molecular weight of 439.59 g/mol. Its IUPAC name is 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-piperidin-1-yl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine.

Molecular Properties

Compound Name3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-piperidin-1-yl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine
PubChem CID59311390
Molecular FormulaC22H29N7OS
Molecular Weight439.59 g/mol
Exact Mass439.22
IUPAC Name3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-piperidin-1-yl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(N2CCCCC2)C3)c1C
InChIInChI=1S/C22H29N7OS/c1-13-10-24-17(14(2)19(13)30-3)11-29-20-18-16(27-29)9-15(28-7-5-4-6-8-28)12-31-21(18)26-22(23)25-20/h10,15H,4-9,11-12H2,1-3H3,(H2,23,25,26)
InChIKeyIVWQKAJOXHKAFX-UHFFFAOYSA-N
XLogP2.98
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-piperidin-1-yl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine?
The IUPAC name of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-piperidin-1-yl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine (CID 59311390) is 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-piperidin-1-yl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine.
What is the SMILES notation for 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-piperidin-1-yl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine?
The canonical SMILES for 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-piperidin-1-yl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine is COc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(N2CCCCC2)C3)c1C.
What is the InChIKey of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-piperidin-1-yl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine?
The InChIKey is IVWQKAJOXHKAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7OS/c1-13-10-24-17(14(2)19(13)30-3)11-29-20-18-16(27-29)9-15(28-7-5-4-6-8-28)12-31-21(18)26-22(23)25-20/h10,15H,4-9,11-12H2,1-3H3,(H2,23,25,26).
What are the key properties of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-piperidin-1-yl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine?
3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-piperidin-1-yl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine has a molecular weight of 439.59 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 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-piperidin-1-yl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine is sourced from PubChem (CID 59311390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).