5-[2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-1-methylpyridin-2-one

C22H17ClN6O2 — CID 146366922

IUPAC5-[2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-1-methylpyridin-2-one
SMILESCOCc1nnc2n1Cc1c(C#Cc3ccc(=O)n(C)c3)ncn1-c1ccc(Cl)cc1-2
InChIInChI=1S/C22H17ClN6O2/c1-27-10-14(4-8-21(27)30)3-6-17-19-11-28-20(12-31-2)25-26-22(28)16-9-15(23)5-7-18(16)29(19)13-24-17/h4-5,7-10,13H,11-12H2,1-2H3
InChIKeyVZRXFNKQNYFQTJ-UHFFFAOYSA-N
MW432.87 g/mol
LogP2.39
Rot. Bonds2

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

5-[2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-1-methylpyridin-2-one (PubChem CID 146366922) has the molecular formula C22H17ClN6O2 and a molecular weight of 432.87 g/mol. Its IUPAC name is 5-[2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-1-methylpyridin-2-one
PubChem CID146366922
Molecular FormulaC22H17ClN6O2
Molecular Weight432.87 g/mol
Exact Mass432.11
IUPAC Name5-[2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-1-methylpyridin-2-one
SMILESCOCc1nnc2n1Cc1c(C#Cc3ccc(=O)n(C)c3)ncn1-c1ccc(Cl)cc1-2
InChIInChI=1S/C22H17ClN6O2/c1-27-10-14(4-8-21(27)30)3-6-17-19-11-28-20(12-31-2)25-26-22(28)16-9-15(23)5-7-18(16)29(19)13-24-17/h4-5,7-10,13H,11-12H2,1-2H3
InChIKeyVZRXFNKQNYFQTJ-UHFFFAOYSA-N
XLogP2.39
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.87
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-1-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-1-methylpyridin-2-one (CID 146366922) is 5-[2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-1-methylpyridin-2-one is COCc1nnc2n1Cc1c(C#Cc3ccc(=O)n(C)c3)ncn1-c1ccc(Cl)cc1-2.
What is the InChIKey of 5-[2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-1-methylpyridin-2-one?
The InChIKey is VZRXFNKQNYFQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O2/c1-27-10-14(4-8-21(27)30)3-6-17-19-11-28-20(12-31-2)25-26-22(28)16-9-15(23)5-7-18(16)29(19)13-24-17/h4-5,7-10,13H,11-12H2,1-2H3.
What are the key properties of 5-[2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-1-methylpyridin-2-one?
5-[2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-1-methylpyridin-2-one has a molecular weight of 432.87 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-1-methylpyridin-2-one is sourced from PubChem (CID 146366922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).