3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propane-1,2-diol

C18H18N4O2 — CID 3068865

IUPAC3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propane-1,2-diol
SMILESCc1c2ccnc(NCC(O)CO)c2cc2c1[nH]c1ccncc12
InChIInChI=1S/C18H18N4O2/c1-10-12-2-5-20-18(21-7-11(24)9-23)14(12)6-13-15-8-19-4-3-16(15)22-17(10)13/h2-6,8,11,22-24H,7,9H2,1H3,(H,20,21)
InChIKeyHUVKYAHKSFDBDI-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.34
Rot. Bonds4

About 3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propane-1,2-diol

3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propane-1,2-diol (PubChem CID 3068865) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propane-1,2-diol
PubChem CID3068865
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propane-1,2-diol
SMILESCc1c2ccnc(NCC(O)CO)c2cc2c1[nH]c1ccncc12
InChIInChI=1S/C18H18N4O2/c1-10-12-2-5-20-18(21-7-11(24)9-23)14(12)6-13-15-8-19-4-3-16(15)22-17(10)13/h2-6,8,11,22-24H,7,9H2,1H3,(H,20,21)
InChIKeyHUVKYAHKSFDBDI-UHFFFAOYSA-N
XLogP2.34
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propane-1,2-diol?
The IUPAC name of 3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propane-1,2-diol (CID 3068865) is 3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propane-1,2-diol.
What is the SMILES notation for 3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propane-1,2-diol?
The canonical SMILES for 3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propane-1,2-diol is Cc1c2ccnc(NCC(O)CO)c2cc2c1[nH]c1ccncc12.
What is the InChIKey of 3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propane-1,2-diol?
The InChIKey is HUVKYAHKSFDBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-10-12-2-5-20-18(21-7-11(24)9-23)14(12)6-13-15-8-19-4-3-16(15)22-17(10)13/h2-6,8,11,22-24H,7,9H2,1H3,(H,20,21).
What are the key properties of 3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propane-1,2-diol?
3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propane-1,2-diol has a molecular weight of 322.37 g/mol, XLogP of 2.34, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propane-1,2-diol is sourced from PubChem (CID 3068865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).