1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)pyrrolidin-3-amine

C13H15N7 — CID 136631269

IUPAC1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)pyrrolidin-3-amine
SMILESCc1nc(N2CCC(N)C2)c2c(nnc3nccc32)[nH]1
InChIInChI=1S/C13H15N7/c1-7-16-12-10(9-2-4-15-11(9)18-19-12)13(17-7)20-5-3-8(14)6-20/h2,4,8H,3,5-6,14H2,1H3,(H,16,17,19)
InChIKeyOZVFSQRQFLEIIE-UHFFFAOYSA-N
MW269.31 g/mol
LogP0.75
Rot. Bonds1

About 1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)pyrrolidin-3-amine

1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)pyrrolidin-3-amine (PubChem CID 136631269) has the molecular formula C13H15N7 and a molecular weight of 269.31 g/mol. Its IUPAC name is 1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)pyrrolidin-3-amine
PubChem CID136631269
Molecular FormulaC13H15N7
Molecular Weight269.31 g/mol
Exact Mass269.14
IUPAC Name1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)pyrrolidin-3-amine
SMILESCc1nc(N2CCC(N)C2)c2c(nnc3nccc32)[nH]1
InChIInChI=1S/C13H15N7/c1-7-16-12-10(9-2-4-15-11(9)18-19-12)13(17-7)20-5-3-8(14)6-20/h2,4,8H,3,5-6,14H2,1H3,(H,16,17,19)
InChIKeyOZVFSQRQFLEIIE-UHFFFAOYSA-N
XLogP0.75
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)pyrrolidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)pyrrolidin-3-amine?
The IUPAC name of 1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)pyrrolidin-3-amine (CID 136631269) is 1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)pyrrolidin-3-amine.
What is the SMILES notation for 1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)pyrrolidin-3-amine?
The canonical SMILES for 1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)pyrrolidin-3-amine is Cc1nc(N2CCC(N)C2)c2c(nnc3nccc32)[nH]1.
What is the InChIKey of 1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)pyrrolidin-3-amine?
The InChIKey is OZVFSQRQFLEIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7/c1-7-16-12-10(9-2-4-15-11(9)18-19-12)13(17-7)20-5-3-8(14)6-20/h2,4,8H,3,5-6,14H2,1H3,(H,16,17,19).
What are the key properties of 1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)pyrrolidin-3-amine?
1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)pyrrolidin-3-amine has a molecular weight of 269.31 g/mol, XLogP of 0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)pyrrolidin-3-amine is sourced from PubChem (CID 136631269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).