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

C20H27N7OS — CID 59311474

IUPAC3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-propan-2-yl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(NC(C)C)C3)c1C
InChIInChI=1S/C20H27N7OS/c1-10(2)23-13-6-14-16-18(24-20(21)25-19(16)29-9-13)27(26-14)8-15-12(4)17(28-5)11(3)7-22-15/h7,10,13,23H,6,8-9H2,1-5H3,(H2,21,24,25)
InChIKeySXAZFRMSGIGVGA-UHFFFAOYSA-N
MW413.55 g/mol
LogP2.49
Rot. Bonds5

About 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-propan-2-yl-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-propan-2-yl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine (PubChem CID 59311474) has the molecular formula C20H27N7OS and a molecular weight of 413.55 g/mol. Its IUPAC name is 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-propan-2-yl-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-propan-2-yl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine
PubChem CID59311474
Molecular FormulaC20H27N7OS
Molecular Weight413.55 g/mol
Exact Mass413.20
IUPAC Name3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-propan-2-yl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(NC(C)C)C3)c1C
InChIInChI=1S/C20H27N7OS/c1-10(2)23-13-6-14-16-18(24-20(21)25-19(16)29-9-13)27(26-14)8-15-12(4)17(28-5)11(3)7-22-15/h7,10,13,23H,6,8-9H2,1-5H3,(H2,21,24,25)
InChIKeySXAZFRMSGIGVGA-UHFFFAOYSA-N
XLogP2.49
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.49
H-Bond Donors ≤ 52
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-N-propan-2-yl-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-propan-2-yl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine (CID 59311474) is 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-propan-2-yl-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-propan-2-yl-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-propan-2-yl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine is COc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(NC(C)C)C3)c1C.
What is the InChIKey of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-propan-2-yl-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 SXAZFRMSGIGVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7OS/c1-10(2)23-13-6-14-16-18(24-20(21)25-19(16)29-9-13)27(26-14)8-15-12(4)17(28-5)11(3)7-22-15/h7,10,13,23H,6,8-9H2,1-5H3,(H2,21,24,25).
What are the key properties of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-propan-2-yl-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-propan-2-yl-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 413.55 g/mol, XLogP of 2.49, 5 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-propan-2-yl-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 59311474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).