[4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]phenyl]methanol

C20H22N4OS — CID 164524779

IUPAC[4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]phenyl]methanol
SMILESCCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CO)cc1
InChIInChI=1S/C20H22N4OS/c1-2-3-4-16-23-17-18(19-15(9-10-26-19)22-20(17)21)24(16)11-13-5-7-14(12-25)8-6-13/h5-10,25H,2-4,11-12H2,1H3,(H2,21,22)
InChIKeyONHTYPSEQLWKKY-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.11
Rot. Bonds6

About [4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]phenyl]methanol

[4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]phenyl]methanol (PubChem CID 164524779) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is [4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]phenyl]methanol
PubChem CID164524779
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name[4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]phenyl]methanol
SMILESCCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CO)cc1
InChIInChI=1S/C20H22N4OS/c1-2-3-4-16-23-17-18(19-15(9-10-26-19)22-20(17)21)24(16)11-13-5-7-14(12-25)8-6-13/h5-10,25H,2-4,11-12H2,1H3,(H2,21,22)
InChIKeyONHTYPSEQLWKKY-UHFFFAOYSA-N
XLogP4.11
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]phenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]phenyl]methanol?
The IUPAC name of [4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]phenyl]methanol (CID 164524779) is [4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]phenyl]methanol.
What is the SMILES notation for [4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]phenyl]methanol?
The canonical SMILES for [4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]phenyl]methanol is CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CO)cc1.
What is the InChIKey of [4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]phenyl]methanol?
The InChIKey is ONHTYPSEQLWKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-2-3-4-16-23-17-18(19-15(9-10-26-19)22-20(17)21)24(16)11-13-5-7-14(12-25)8-6-13/h5-10,25H,2-4,11-12H2,1H3,(H2,21,22).
What are the key properties of [4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]phenyl]methanol?
[4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]phenyl]methanol has a molecular weight of 366.49 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]phenyl]methanol is sourced from PubChem (CID 164524779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).