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

C22H17ClN6O — CID 146366715

IUPAC15-chloro-9-(methoxymethyl)-5-[2-(5-methyl-2-pyridinyl)ethynyl]-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)cn3)ncn1-c1ccc(Cl)cc1-2
InChIInChI=1S/C22H17ClN6O/c1-14-3-5-16(24-10-14)6-7-18-20-11-28-21(12-30-2)26-27-22(28)17-9-15(23)4-8-19(17)29(20)13-25-18/h3-5,8-10,13H,11-12H2,1-2H3
InChIKeyWOZOBONZYQXDGW-UHFFFAOYSA-N
MW416.87 g/mol
LogP3.40
Rot. Bonds2

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

15-chloro-9-(methoxymethyl)-5-[2-(5-methyl-2-pyridinyl)ethynyl]-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 146366715) has the molecular formula C22H17ClN6O and a molecular weight of 416.87 g/mol. Its IUPAC name is 15-chloro-9-(methoxymethyl)-5-[2-(5-methyl-2-pyridinyl)ethynyl]-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 Name15-chloro-9-(methoxymethyl)-5-[2-(5-methyl-2-pyridinyl)ethynyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
PubChem CID146366715
Molecular FormulaC22H17ClN6O
Molecular Weight416.87 g/mol
Exact Mass416.12
IUPAC Name15-chloro-9-(methoxymethyl)-5-[2-(5-methyl-2-pyridinyl)ethynyl]-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)cn3)ncn1-c1ccc(Cl)cc1-2
InChIInChI=1S/C22H17ClN6O/c1-14-3-5-16(24-10-14)6-7-18-20-11-28-21(12-30-2)26-27-22(28)17-9-15(23)4-8-19(17)29(20)13-25-18/h3-5,8-10,13H,11-12H2,1-2H3
InChIKeyWOZOBONZYQXDGW-UHFFFAOYSA-N
XLogP3.40
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 15-chloro-9-(methoxymethyl)-5-[2-(5-methyl-2-pyridinyl)ethynyl]-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 15-chloro-9-(methoxymethyl)-5-[2-(5-methyl-2-pyridinyl)ethynyl]-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 15-chloro-9-(methoxymethyl)-5-[2-(5-methyl-2-pyridinyl)ethynyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (CID 146366715) is 15-chloro-9-(methoxymethyl)-5-[2-(5-methyl-2-pyridinyl)ethynyl]-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 15-chloro-9-(methoxymethyl)-5-[2-(5-methyl-2-pyridinyl)ethynyl]-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 15-chloro-9-(methoxymethyl)-5-[2-(5-methyl-2-pyridinyl)ethynyl]-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)cn3)ncn1-c1ccc(Cl)cc1-2.
What is the InChIKey of 15-chloro-9-(methoxymethyl)-5-[2-(5-methyl-2-pyridinyl)ethynyl]-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 WOZOBONZYQXDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O/c1-14-3-5-16(24-10-14)6-7-18-20-11-28-21(12-30-2)26-27-22(28)17-9-15(23)4-8-19(17)29(20)13-25-18/h3-5,8-10,13H,11-12H2,1-2H3.
What are the key properties of 15-chloro-9-(methoxymethyl)-5-[2-(5-methyl-2-pyridinyl)ethynyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
15-chloro-9-(methoxymethyl)-5-[2-(5-methyl-2-pyridinyl)ethynyl]-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 416.87 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-9-(methoxymethyl)-5-[2-(5-methyl-2-pyridinyl)ethynyl]-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 146366715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).