[(1S,5R)-5-(dimethylamino)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]methanol

C18H26N4OS — CID 70957684

IUPAC[(1S,5R)-5-(dimethylamino)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]methanol
SMILESCN(C)[C@@H]1CCC(Nc2ncnc3sc4c(c23)CCC4)[C@@H](CO)C1
InChIInChI=1S/C18H26N4OS/c1-22(2)12-6-7-14(11(8-12)9-23)21-17-16-13-4-3-5-15(13)24-18(16)20-10-19-17/h10-12,14,23H,3-9H2,1-2H3,(H,19,20,21)/t11-,12-,14?/m1/s1
InChIKeyQHDPCGOHTQTNIE-QAYQGLBKSA-N
MW346.50 g/mol
LogP2.68
Rot. Bonds4

About [(1S,5R)-5-(dimethylamino)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]methanol

[(1S,5R)-5-(dimethylamino)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]methanol (PubChem CID 70957684) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is [(1S,5R)-5-(dimethylamino)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]methanol.

Molecular Properties

Compound Name[(1S,5R)-5-(dimethylamino)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]methanol
PubChem CID70957684
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name[(1S,5R)-5-(dimethylamino)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]methanol
SMILESCN(C)[C@@H]1CCC(Nc2ncnc3sc4c(c23)CCC4)[C@@H](CO)C1
InChIInChI=1S/C18H26N4OS/c1-22(2)12-6-7-14(11(8-12)9-23)21-17-16-13-4-3-5-15(13)24-18(16)20-10-19-17/h10-12,14,23H,3-9H2,1-2H3,(H,19,20,21)/t11-,12-,14?/m1/s1
InChIKeyQHDPCGOHTQTNIE-QAYQGLBKSA-N
XLogP2.68
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S,5R)-5-(dimethylamino)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]methanol with MolForge

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Related Compounds

4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;hydroxy-dimethyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]azanium
CID 158592466
1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 89136816
hydroxy-dimethyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]azanium
CID 123609082
[3-[[cyclopropyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]methyl]phenyl]methanol
CID 123962061
N-(1-ethylpiperidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 8566000
N,N-dimethyl-4-[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethyl]cyclohexan-1-amine
CID 122607327
4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;iodomethane;methane;oxolane;trimethyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]azanium;iodide
CID 159000487
1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propan-2-ol
CID 2926596
2-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]cyclopentan-1-ol
CID 133324040
N-[[(2S,4R,6S)-4-(dimethylamino)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 131993854
N',N'-dimethyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)propane-1,3-diamine;hydrochloride
CID 52997951
3,3-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butan-1-ol
CID 133332215

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-5-(dimethylamino)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]methanol?
The IUPAC name of [(1S,5R)-5-(dimethylamino)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]methanol (CID 70957684) is [(1S,5R)-5-(dimethylamino)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]methanol.
What is the SMILES notation for [(1S,5R)-5-(dimethylamino)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]methanol?
The canonical SMILES for [(1S,5R)-5-(dimethylamino)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]methanol is CN(C)[C@@H]1CCC(Nc2ncnc3sc4c(c23)CCC4)[C@@H](CO)C1.
What is the InChIKey of [(1S,5R)-5-(dimethylamino)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]methanol?
The InChIKey is QHDPCGOHTQTNIE-QAYQGLBKSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-22(2)12-6-7-14(11(8-12)9-23)21-17-16-13-4-3-5-15(13)24-18(16)20-10-19-17/h10-12,14,23H,3-9H2,1-2H3,(H,19,20,21)/t11-,12-,14?/m1/s1.
What are the key properties of [(1S,5R)-5-(dimethylamino)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]methanol?
[(1S,5R)-5-(dimethylamino)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]methanol has a molecular weight of 346.50 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-5-(dimethylamino)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]methanol is sourced from PubChem (CID 70957684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).