10-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C23H22N4OS — CID 55828562

IUPAC10-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCc1nc(NCc2cccc(OCc3ccccn3)c2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C23H22N4OS/c1-15-26-22(21-19-9-5-10-20(19)29-23(21)27-15)25-13-16-6-4-8-18(12-16)28-14-17-7-2-3-11-24-17/h2-4,6-8,11-12H,5,9-10,13-14H2,1H3,(H,25,26,27)
InChIKeyOCPAPAUUDQEBAU-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.07
Rot. Bonds6

About 10-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

10-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 55828562) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 10-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound Name10-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID55828562
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name10-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCc1nc(NCc2cccc(OCc3ccccn3)c2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C23H22N4OS/c1-15-26-22(21-19-9-5-10-20(19)29-23(21)27-15)25-13-16-6-4-8-18(12-16)28-14-17-7-2-3-11-24-17/h2-4,6-8,11-12H,5,9-10,13-14H2,1H3,(H,25,26,27)
InChIKeyOCPAPAUUDQEBAU-UHFFFAOYSA-N
XLogP5.07
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 10-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of 10-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 55828562) is 10-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.
What is the SMILES notation for 10-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for 10-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is Cc1nc(NCc2cccc(OCc3ccccn3)c2)c2c3c(sc2n1)CCC3.
What is the InChIKey of 10-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is OCPAPAUUDQEBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-15-26-22(21-19-9-5-10-20(19)29-23(21)27-15)25-13-16-6-4-8-18(12-16)28-14-17-7-2-3-11-24-17/h2-4,6-8,11-12H,5,9-10,13-14H2,1H3,(H,25,26,27).
What are the key properties of 10-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
10-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 402.52 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 55828562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).