4-[6-(dimethylamino)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one;4-(6-methoxy-3-pyridinyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one

C39H31N9O3 — CID 68868945

IUPAC4-[6-(dimethylamino)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one;4-(6-methoxy-3-pyridinyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one
SMILESCN(C)c1ccc(-c2cc3c(ccc4c5c([nH]c43)CNC5=O)cn2)cn1.COc1ccc(-c2cc3c(ccc4c5c([nH]c43)CNC5=O)cn2)cn1
InChIInChI=1S/C20H17N5O.C19H14N4O2/c1-25(2)17-6-4-12(9-22-17)15-7-14-11(8-21-15)3-5-13-18-16(24-19(13)14)10-23-20(18)26;1-25-16-5-3-11(8-21-16)14-6-13-10(7-20-14)2-4-12-17-15(23-18(12)13)9-22-19(17)24/h3-9,24H,10H2,1-2H3,(H,23,26);2-8,23H,9H2,1H3,(H,22,24)
InChIKeyOMIKLAKDSSBEMV-UHFFFAOYSA-N
MW673.74 g/mol
LogP6.12
Rot. Bonds4

About 4-[6-(dimethylamino)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one;4-(6-methoxy-3-pyridinyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one

4-[6-(dimethylamino)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one;4-(6-methoxy-3-pyridinyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one (PubChem CID 68868945) has the molecular formula C39H31N9O3 and a molecular weight of 673.74 g/mol. Its IUPAC name is 4-[6-(dimethylamino)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one;4-(6-methoxy-3-pyridinyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one.

Molecular Properties

Compound Name4-[6-(dimethylamino)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one;4-(6-methoxy-3-pyridinyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one
PubChem CID68868945
Molecular FormulaC39H31N9O3
Molecular Weight673.74 g/mol
Exact Mass673.25
IUPAC Name4-[6-(dimethylamino)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one;4-(6-methoxy-3-pyridinyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one
SMILESCN(C)c1ccc(-c2cc3c(ccc4c5c([nH]c43)CNC5=O)cn2)cn1.COc1ccc(-c2cc3c(ccc4c5c([nH]c43)CNC5=O)cn2)cn1
InChIInChI=1S/C20H17N5O.C19H14N4O2/c1-25(2)17-6-4-12(9-22-17)15-7-14-11(8-21-15)3-5-13-18-16(24-19(13)14)10-23-20(18)26;1-25-16-5-3-11(8-21-16)14-6-13-10(7-20-14)2-4-12-17-15(23-18(12)13)9-22-19(17)24/h3-9,24H,10H2,1-2H3,(H,23,26);2-8,23H,9H2,1H3,(H,22,24)
InChIKeyOMIKLAKDSSBEMV-UHFFFAOYSA-N
XLogP6.12
TPSA153.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.74
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[6-(dimethylamino)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one;4-(6-methoxy-3-pyridinyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(dimethylamino)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one;4-(6-methoxy-3-pyridinyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one?
The IUPAC name of 4-[6-(dimethylamino)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one;4-(6-methoxy-3-pyridinyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one (CID 68868945) is 4-[6-(dimethylamino)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one;4-(6-methoxy-3-pyridinyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one.
What is the SMILES notation for 4-[6-(dimethylamino)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one;4-(6-methoxy-3-pyridinyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one?
The canonical SMILES for 4-[6-(dimethylamino)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one;4-(6-methoxy-3-pyridinyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one is CN(C)c1ccc(-c2cc3c(ccc4c5c([nH]c43)CNC5=O)cn2)cn1.COc1ccc(-c2cc3c(ccc4c5c([nH]c43)CNC5=O)cn2)cn1.
What is the InChIKey of 4-[6-(dimethylamino)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one;4-(6-methoxy-3-pyridinyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one?
The InChIKey is OMIKLAKDSSBEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O.C19H14N4O2/c1-25(2)17-6-4-12(9-22-17)15-7-14-11(8-21-15)3-5-13-18-16(24-19(13)14)10-23-20(18)26;1-25-16-5-3-11(8-21-16)14-6-13-10(7-20-14)2-4-12-17-15(23-18(12)13)9-22-19(17)24/h3-9,24H,10H2,1-2H3,(H,23,26);2-8,23H,9H2,1H3,(H,22,24).
What are the key properties of 4-[6-(dimethylamino)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one;4-(6-methoxy-3-pyridinyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one?
4-[6-(dimethylamino)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one;4-(6-methoxy-3-pyridinyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one has a molecular weight of 673.74 g/mol, XLogP of 6.12, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(dimethylamino)-3-pyridinyl]-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one;4-(6-methoxy-3-pyridinyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one is sourced from PubChem (CID 68868945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).