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

C19H26ClN7OS — CID 68592900

IUPAC3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N,11-N-dimethyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(N(C)C)C3)c1C.Cl
InChIInChI=1S/C19H25N7OS.ClH/c1-10-7-21-14(11(2)16(10)27-5)8-26-17-15-13(24-26)6-12(25(3)4)9-28-18(15)23-19(20)22-17;/h7,12H,6,8-9H2,1-5H3,(H2,20,22,23);1H
InChIKeyUZMIFVJIVPSJTI-UHFFFAOYSA-N
MW435.99 g/mol
LogP2.48
Rot. Bonds4

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

3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N,11-N-dimethyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride (PubChem CID 68592900) has the molecular formula C19H26ClN7OS and a molecular weight of 435.99 g/mol. Its IUPAC name is 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N,11-N-dimethyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride.

Molecular Properties

Compound Name3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N,11-N-dimethyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride
PubChem CID68592900
Molecular FormulaC19H26ClN7OS
Molecular Weight435.99 g/mol
Exact Mass435.16
IUPAC Name3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N,11-N-dimethyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(N(C)C)C3)c1C.Cl
InChIInChI=1S/C19H25N7OS.ClH/c1-10-7-21-14(11(2)16(10)27-5)8-26-17-15-13(24-26)6-12(25(3)4)9-28-18(15)23-19(20)22-17;/h7,12H,6,8-9H2,1-5H3,(H2,20,22,23);1H
InChIKeyUZMIFVJIVPSJTI-UHFFFAOYSA-N
XLogP2.48
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.99
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N,11-N-dimethyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride 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,11-N-dimethyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride?
The IUPAC name of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N,11-N-dimethyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride (CID 68592900) is 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N,11-N-dimethyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride.
What is the SMILES notation for 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N,11-N-dimethyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride?
The canonical SMILES for 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N,11-N-dimethyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride is COc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(N(C)C)C3)c1C.Cl.
What is the InChIKey of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N,11-N-dimethyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride?
The InChIKey is UZMIFVJIVPSJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7OS.ClH/c1-10-7-21-14(11(2)16(10)27-5)8-26-17-15-13(24-26)6-12(25(3)4)9-28-18(15)23-19(20)22-17;/h7,12H,6,8-9H2,1-5H3,(H2,20,22,23);1H.
What are the key properties of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N,11-N-dimethyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride?
3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N,11-N-dimethyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride has a molecular weight of 435.99 g/mol, XLogP of 2.48, 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-N,11-N-dimethyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride is sourced from PubChem (CID 68592900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).