methyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;2-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)propan-2-ol

C35H28N8O3 — CID 158063204

IUPACmethyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;2-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)propan-2-ol
SMILESCC(C)(O)c1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.COC(=O)c1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1
InChIInChI=1S/C18H16N4O.C17H12N4O2/c1-18(2,23)12-6-14-13-7-15(11-4-3-5-19-8-11)20-10-16(13)22-17(14)21-9-12;1-23-17(22)11-5-13-12-6-14(10-3-2-4-18-7-10)19-9-15(12)21-16(13)20-8-11/h3-10,23H,1-2H3,(H,21,22);2-9H,1H3,(H,20,21)
InChIKeyFKXDRDSTELCIRT-UHFFFAOYSA-N
MW608.66 g/mol
LogP6.36
Rot. Bonds4

About methyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;2-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)propan-2-ol

methyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;2-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)propan-2-ol (PubChem CID 158063204) has the molecular formula C35H28N8O3 and a molecular weight of 608.66 g/mol. Its IUPAC name is methyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;2-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)propan-2-ol.

Molecular Properties

Compound Namemethyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;2-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)propan-2-ol
PubChem CID158063204
Molecular FormulaC35H28N8O3
Molecular Weight608.66 g/mol
Exact Mass608.23
IUPAC Namemethyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;2-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)propan-2-ol
SMILESCC(C)(O)c1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.COC(=O)c1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1
InChIInChI=1S/C18H16N4O.C17H12N4O2/c1-18(2,23)12-6-14-13-7-15(11-4-3-5-19-8-11)20-10-16(13)22-17(14)21-9-12;1-23-17(22)11-5-13-12-6-14(10-3-2-4-18-7-10)19-9-15(12)21-16(13)20-8-11/h3-10,23H,1-2H3,(H,21,22);2-9H,1H3,(H,20,21)
InChIKeyFKXDRDSTELCIRT-UHFFFAOYSA-N
XLogP6.36
TPSA155.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.66
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;2-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;2-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)propan-2-ol?
The IUPAC name of methyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;2-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)propan-2-ol (CID 158063204) is methyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;2-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)propan-2-ol.
What is the SMILES notation for methyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;2-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)propan-2-ol?
The canonical SMILES for methyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;2-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)propan-2-ol is CC(C)(O)c1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.COC(=O)c1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.
What is the InChIKey of methyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;2-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)propan-2-ol?
The InChIKey is FKXDRDSTELCIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O.C17H12N4O2/c1-18(2,23)12-6-14-13-7-15(11-4-3-5-19-8-11)20-10-16(13)22-17(14)21-9-12;1-23-17(22)11-5-13-12-6-14(10-3-2-4-18-7-10)19-9-15(12)21-16(13)20-8-11/h3-10,23H,1-2H3,(H,21,22);2-9H,1H3,(H,20,21).
What are the key properties of methyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;2-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)propan-2-ol?
methyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;2-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)propan-2-ol has a molecular weight of 608.66 g/mol, XLogP of 6.36, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;2-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)propan-2-ol is sourced from PubChem (CID 158063204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).