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

C21H19N7O2 — CID 146366750

IUPAC15-methoxy-9-(methoxymethyl)-5-[2-(2-methyl-1H-imidazol-5-yl)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#Cc3cnc(C)[nH]3)ncn1-c1ccc(OC)cc1-2
InChIInChI=1S/C21H19N7O2/c1-13-22-9-14(24-13)4-6-17-19-10-27-20(11-29-2)25-26-21(27)16-8-15(30-3)5-7-18(16)28(19)12-23-17/h5,7-9,12H,10-11H2,1-3H3,(H,22,24)
InChIKeyALTPKIYMUSMMSJ-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.08
Rot. Bonds3

About 15-methoxy-9-(methoxymethyl)-5-[2-(2-methyl-1H-imidazol-5-yl)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-methoxy-9-(methoxymethyl)-5-[2-(2-methyl-1H-imidazol-5-yl)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 146366750) has the molecular formula C21H19N7O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 15-methoxy-9-(methoxymethyl)-5-[2-(2-methyl-1H-imidazol-5-yl)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-methoxy-9-(methoxymethyl)-5-[2-(2-methyl-1H-imidazol-5-yl)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 CID146366750
Molecular FormulaC21H19N7O2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name15-methoxy-9-(methoxymethyl)-5-[2-(2-methyl-1H-imidazol-5-yl)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#Cc3cnc(C)[nH]3)ncn1-c1ccc(OC)cc1-2
InChIInChI=1S/C21H19N7O2/c1-13-22-9-14(24-13)4-6-17-19-10-27-20(11-29-2)25-26-21(27)16-8-15(30-3)5-7-18(16)28(19)12-23-17/h5,7-9,12H,10-11H2,1-3H3,(H,22,24)
InChIKeyALTPKIYMUSMMSJ-UHFFFAOYSA-N
XLogP2.08
TPSA95.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 15-methoxy-9-(methoxymethyl)-5-[2-(2-methyl-1H-imidazol-5-yl)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-methoxy-9-(methoxymethyl)-5-[2-(2-methyl-1H-imidazol-5-yl)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 146366750) is 15-methoxy-9-(methoxymethyl)-5-[2-(2-methyl-1H-imidazol-5-yl)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-methoxy-9-(methoxymethyl)-5-[2-(2-methyl-1H-imidazol-5-yl)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-methoxy-9-(methoxymethyl)-5-[2-(2-methyl-1H-imidazol-5-yl)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#Cc3cnc(C)[nH]3)ncn1-c1ccc(OC)cc1-2.
What is the InChIKey of 15-methoxy-9-(methoxymethyl)-5-[2-(2-methyl-1H-imidazol-5-yl)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 ALTPKIYMUSMMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O2/c1-13-22-9-14(24-13)4-6-17-19-10-27-20(11-29-2)25-26-21(27)16-8-15(30-3)5-7-18(16)28(19)12-23-17/h5,7-9,12H,10-11H2,1-3H3,(H,22,24).
What are the key properties of 15-methoxy-9-(methoxymethyl)-5-[2-(2-methyl-1H-imidazol-5-yl)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-methoxy-9-(methoxymethyl)-5-[2-(2-methyl-1H-imidazol-5-yl)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 401.43 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methoxy-9-(methoxymethyl)-5-[2-(2-methyl-1H-imidazol-5-yl)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 146366750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).