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

C17H15N5O — CID 135139470

IUPAC5-ethynyl-9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESC#Cc1ncn2c1Cn1c(COC)nnc1-c1cc(C)ccc1-2
InChIInChI=1S/C17H15N5O/c1-4-13-15-8-21-16(9-23-3)19-20-17(21)12-7-11(2)5-6-14(12)22(15)10-18-13/h1,5-7,10H,8-9H2,2-3H3
InChIKeyRFBBETANFWSJCU-UHFFFAOYSA-N
MW305.34 g/mol
LogP1.93
Rot. Bonds2

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

5-ethynyl-9-(methoxymethyl)-15-methyl-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 135139470) has the molecular formula C17H15N5O and a molecular weight of 305.34 g/mol. Its IUPAC name is 5-ethynyl-9-(methoxymethyl)-15-methyl-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-ethynyl-9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
PubChem CID135139470
Molecular FormulaC17H15N5O
Molecular Weight305.34 g/mol
Exact Mass305.13
IUPAC Name5-ethynyl-9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESC#Cc1ncn2c1Cn1c(COC)nnc1-c1cc(C)ccc1-2
InChIInChI=1S/C17H15N5O/c1-4-13-15-8-21-16(9-23-3)19-20-17(21)12-7-11(2)5-6-14(12)22(15)10-18-13/h1,5-7,10H,8-9H2,2-3H3
InChIKeyRFBBETANFWSJCU-UHFFFAOYSA-N
XLogP1.93
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-ethynyl-9-(methoxymethyl)-15-methyl-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-ethynyl-9-(methoxymethyl)-15-methyl-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-ethynyl-9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (CID 135139470) is 5-ethynyl-9-(methoxymethyl)-15-methyl-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-ethynyl-9-(methoxymethyl)-15-methyl-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-ethynyl-9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is C#Cc1ncn2c1Cn1c(COC)nnc1-c1cc(C)ccc1-2.
What is the InChIKey of 5-ethynyl-9-(methoxymethyl)-15-methyl-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 RFBBETANFWSJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O/c1-4-13-15-8-21-16(9-23-3)19-20-17(21)12-7-11(2)5-6-14(12)22(15)10-18-13/h1,5-7,10H,8-9H2,2-3H3.
What are the key properties of 5-ethynyl-9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
5-ethynyl-9-(methoxymethyl)-15-methyl-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 305.34 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-9-(methoxymethyl)-15-methyl-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 135139470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).