[4-[(4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-9-yl)methyl]phenyl]methanol

C17H16N4OS — CID 175944576

IUPAC[4-[(4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-9-yl)methyl]phenyl]methanol
SMILESCc1nc2c(s1)c1cnnc(Cc3ccc(CO)cc3)c1n2C
InChIInChI=1S/C17H16N4OS/c1-10-19-17-16(23-10)13-8-18-20-14(15(13)21(17)2)7-11-3-5-12(9-22)6-4-11/h3-6,8,22H,7,9H2,1-2H3
InChIKeyXDOPLEOTLVKGIK-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.97
Rot. Bonds3

About [4-[(4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-9-yl)methyl]phenyl]methanol

[4-[(4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-9-yl)methyl]phenyl]methanol (PubChem CID 175944576) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is [4-[(4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-9-yl)methyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[(4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-9-yl)methyl]phenyl]methanol
PubChem CID175944576
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name[4-[(4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-9-yl)methyl]phenyl]methanol
SMILESCc1nc2c(s1)c1cnnc(Cc3ccc(CO)cc3)c1n2C
InChIInChI=1S/C17H16N4OS/c1-10-19-17-16(23-10)13-8-18-20-14(15(13)21(17)2)7-11-3-5-12(9-22)6-4-11/h3-6,8,22H,7,9H2,1-2H3
InChIKeyXDOPLEOTLVKGIK-UHFFFAOYSA-N
XLogP2.97
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[(4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-9-yl)methyl]phenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-9-yl)methyl]phenyl]methanol?
The IUPAC name of [4-[(4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-9-yl)methyl]phenyl]methanol (CID 175944576) is [4-[(4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-9-yl)methyl]phenyl]methanol.
What is the SMILES notation for [4-[(4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-9-yl)methyl]phenyl]methanol?
The canonical SMILES for [4-[(4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-9-yl)methyl]phenyl]methanol is Cc1nc2c(s1)c1cnnc(Cc3ccc(CO)cc3)c1n2C.
What is the InChIKey of [4-[(4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-9-yl)methyl]phenyl]methanol?
The InChIKey is XDOPLEOTLVKGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-10-19-17-16(23-10)13-8-18-20-14(15(13)21(17)2)7-11-3-5-12(9-22)6-4-11/h3-6,8,22H,7,9H2,1-2H3.
What are the key properties of [4-[(4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-9-yl)methyl]phenyl]methanol?
[4-[(4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-9-yl)methyl]phenyl]methanol has a molecular weight of 324.41 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-9-yl)methyl]phenyl]methanol is sourced from PubChem (CID 175944576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).