6-amino-8-[3-(1-aminoethyl)pyrrolidin-1-yl]-12-methyl-10-oxa-1,3,7-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione

C16H22N6O3 — CID 59074334

IUPAC6-amino-8-[3-(1-aminoethyl)pyrrolidin-1-yl]-12-methyl-10-oxa-1,3,7-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione
SMILESCC(N)C1CCN(c2nc(N)c3c(=O)[nH]c(=O)n4c3c2OCC4C)C1
InChIInChI=1S/C16H22N6O3/c1-7-6-25-12-11-10(15(23)20-16(24)22(7)11)13(18)19-14(12)21-4-3-9(5-21)8(2)17/h7-9H,3-6,17H2,1-2H3,(H2,18,19)(H,20,23,24)
InChIKeyGVKXKPJOMBDFGK-UHFFFAOYSA-N
MW346.39 g/mol
LogP-0.21
Rot. Bonds2

About 6-amino-8-[3-(1-aminoethyl)pyrrolidin-1-yl]-12-methyl-10-oxa-1,3,7-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione

6-amino-8-[3-(1-aminoethyl)pyrrolidin-1-yl]-12-methyl-10-oxa-1,3,7-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione (PubChem CID 59074334) has the molecular formula C16H22N6O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 6-amino-8-[3-(1-aminoethyl)pyrrolidin-1-yl]-12-methyl-10-oxa-1,3,7-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione.

Molecular Properties

Compound Name6-amino-8-[3-(1-aminoethyl)pyrrolidin-1-yl]-12-methyl-10-oxa-1,3,7-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione
PubChem CID59074334
Molecular FormulaC16H22N6O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name6-amino-8-[3-(1-aminoethyl)pyrrolidin-1-yl]-12-methyl-10-oxa-1,3,7-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione
SMILESCC(N)C1CCN(c2nc(N)c3c(=O)[nH]c(=O)n4c3c2OCC4C)C1
InChIInChI=1S/C16H22N6O3/c1-7-6-25-12-11-10(15(23)20-16(24)22(7)11)13(18)19-14(12)21-4-3-9(5-21)8(2)17/h7-9H,3-6,17H2,1-2H3,(H2,18,19)(H,20,23,24)
InChIKeyGVKXKPJOMBDFGK-UHFFFAOYSA-N
XLogP-0.21
TPSA132.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-amino-8-[3-(1-aminoethyl)pyrrolidin-1-yl]-12-methyl-10-oxa-1,3,7-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-8-[3-(1-aminoethyl)pyrrolidin-1-yl]-12-methyl-10-oxa-1,3,7-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione?
The IUPAC name of 6-amino-8-[3-(1-aminoethyl)pyrrolidin-1-yl]-12-methyl-10-oxa-1,3,7-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione (CID 59074334) is 6-amino-8-[3-(1-aminoethyl)pyrrolidin-1-yl]-12-methyl-10-oxa-1,3,7-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione.
What is the SMILES notation for 6-amino-8-[3-(1-aminoethyl)pyrrolidin-1-yl]-12-methyl-10-oxa-1,3,7-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione?
The canonical SMILES for 6-amino-8-[3-(1-aminoethyl)pyrrolidin-1-yl]-12-methyl-10-oxa-1,3,7-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione is CC(N)C1CCN(c2nc(N)c3c(=O)[nH]c(=O)n4c3c2OCC4C)C1.
What is the InChIKey of 6-amino-8-[3-(1-aminoethyl)pyrrolidin-1-yl]-12-methyl-10-oxa-1,3,7-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione?
The InChIKey is GVKXKPJOMBDFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3/c1-7-6-25-12-11-10(15(23)20-16(24)22(7)11)13(18)19-14(12)21-4-3-9(5-21)8(2)17/h7-9H,3-6,17H2,1-2H3,(H2,18,19)(H,20,23,24).
What are the key properties of 6-amino-8-[3-(1-aminoethyl)pyrrolidin-1-yl]-12-methyl-10-oxa-1,3,7-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione?
6-amino-8-[3-(1-aminoethyl)pyrrolidin-1-yl]-12-methyl-10-oxa-1,3,7-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione has a molecular weight of 346.39 g/mol, XLogP of -0.21, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-[3-(1-aminoethyl)pyrrolidin-1-yl]-12-methyl-10-oxa-1,3,7-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione is sourced from PubChem (CID 59074334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).