8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

C23H25N3O2S — CID 90666002

IUPAC8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCOc1ccc(CN2CCC(COc3nc4ccsc4n4cccc34)CC2)cc1
InChIInChI=1S/C23H25N3O2S/c1-27-19-6-4-17(5-7-19)15-25-12-8-18(9-13-25)16-28-22-21-3-2-11-26(21)23-20(24-22)10-14-29-23/h2-7,10-11,14,18H,8-9,12-13,15-16H2,1H3
InChIKeyLAPGVQDITXNFBP-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.85
Rot. Bonds6

About 8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 90666002) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

Compound Name8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID90666002
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCOc1ccc(CN2CCC(COc3nc4ccsc4n4cccc34)CC2)cc1
InChIInChI=1S/C23H25N3O2S/c1-27-19-6-4-17(5-7-19)15-25-12-8-18(9-13-25)16-28-22-21-3-2-11-26(21)23-20(24-22)10-14-29-23/h2-7,10-11,14,18H,8-9,12-13,15-16H2,1H3
InChIKeyLAPGVQDITXNFBP-UHFFFAOYSA-N
XLogP4.85
TPSA39.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The IUPAC name of 8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 90666002) is 8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.
What is the SMILES notation for 8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The canonical SMILES for 8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is COc1ccc(CN2CCC(COc3nc4ccsc4n4cccc34)CC2)cc1.
What is the InChIKey of 8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is LAPGVQDITXNFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-27-19-6-4-17(5-7-19)15-25-12-8-18(9-13-25)16-28-22-21-3-2-11-26(21)23-20(24-22)10-14-29-23/h2-7,10-11,14,18H,8-9,12-13,15-16H2,1H3.
What are the key properties of 8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 407.54 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 90666002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).