5-[2-(5-tert-butyl-2-pyridinyl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

C26H26N6O2 — CID 146366952

IUPAC5-[2-(5-tert-butyl-2-pyridinyl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCOCc1nnc2n1Cc1c(C#Cc3ccc(C(C)(C)C)cn3)ncn1-c1ccc(OC)cc1-2
InChIInChI=1S/C26H26N6O2/c1-26(2,3)17-6-7-18(27-13-17)8-10-21-23-14-31-24(15-33-4)29-30-25(31)20-12-19(34-5)9-11-22(20)32(23)16-28-21/h6-7,9,11-13,16H,14-15H2,1-5H3
InChIKeyMHZDZIMTLVYNAV-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.74
Rot. Bonds3

About 5-[2-(5-tert-butyl-2-pyridinyl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

5-[2-(5-tert-butyl-2-pyridinyl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (PubChem CID 146366952) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 5-[2-(5-tert-butyl-2-pyridinyl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.

Molecular Properties

Compound Name5-[2-(5-tert-butyl-2-pyridinyl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
PubChem CID146366952
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name5-[2-(5-tert-butyl-2-pyridinyl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCOCc1nnc2n1Cc1c(C#Cc3ccc(C(C)(C)C)cn3)ncn1-c1ccc(OC)cc1-2
InChIInChI=1S/C26H26N6O2/c1-26(2,3)17-6-7-18(27-13-17)8-10-21-23-14-31-24(15-33-4)29-30-25(31)20-12-19(34-5)9-11-22(20)32(23)16-28-21/h6-7,9,11-13,16H,14-15H2,1-5H3
InChIKeyMHZDZIMTLVYNAV-UHFFFAOYSA-N
XLogP3.74
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[2-(5-tert-butyl-2-pyridinyl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-tert-butyl-2-pyridinyl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The IUPAC name of 5-[2-(5-tert-butyl-2-pyridinyl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (CID 146366952) is 5-[2-(5-tert-butyl-2-pyridinyl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.
What is the SMILES notation for 5-[2-(5-tert-butyl-2-pyridinyl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The canonical SMILES for 5-[2-(5-tert-butyl-2-pyridinyl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is COCc1nnc2n1Cc1c(C#Cc3ccc(C(C)(C)C)cn3)ncn1-c1ccc(OC)cc1-2.
What is the InChIKey of 5-[2-(5-tert-butyl-2-pyridinyl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The InChIKey is MHZDZIMTLVYNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-26(2,3)17-6-7-18(27-13-17)8-10-21-23-14-31-24(15-33-4)29-30-25(31)20-12-19(34-5)9-11-22(20)32(23)16-28-21/h6-7,9,11-13,16H,14-15H2,1-5H3.
What are the key properties of 5-[2-(5-tert-butyl-2-pyridinyl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
5-[2-(5-tert-butyl-2-pyridinyl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene has a molecular weight of 454.53 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-tert-butyl-2-pyridinyl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is sourced from PubChem (CID 146366952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).