1-(1,8-diamino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-3-yl)propan-2-one

C17H38N8O — CID 126608456

IUPAC1-(1,8-diamino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-3-yl)propan-2-one
SMILESCC(=O)CN1CCNCC2(N)CNCCNCC(N)(CNCCNC2)C1
InChIInChI=1S/C17H38N8O/c1-15(26)8-25-7-6-24-11-16(18)9-20-2-4-22-12-17(19,14-25)13-23-5-3-21-10-16/h20-24H,2-14,18-19H2,1H3
InChIKeyVUNMNUDGOQSGRE-UHFFFAOYSA-N
MW370.55 g/mol
LogP-3.75
Rot. Bonds2

About 1-(1,8-diamino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-3-yl)propan-2-one

1-(1,8-diamino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-3-yl)propan-2-one (PubChem CID 126608456) has the molecular formula C17H38N8O and a molecular weight of 370.55 g/mol. Its IUPAC name is 1-(1,8-diamino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(1,8-diamino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-3-yl)propan-2-one
PubChem CID126608456
Molecular FormulaC17H38N8O
Molecular Weight370.55 g/mol
Exact Mass370.32
IUPAC Name1-(1,8-diamino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-3-yl)propan-2-one
SMILESCC(=O)CN1CCNCC2(N)CNCCNCC(N)(CNCCNC2)C1
InChIInChI=1S/C17H38N8O/c1-15(26)8-25-7-6-24-11-16(18)9-20-2-4-22-12-17(19,14-25)13-23-5-3-21-10-16/h20-24H,2-14,18-19H2,1H3
InChIKeyVUNMNUDGOQSGRE-UHFFFAOYSA-N
XLogP-3.75
TPSA132.50 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.55
LogP ≤ 5-3.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(1,8-diamino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-3-yl)propan-2-one?
The IUPAC name of 1-(1,8-diamino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-3-yl)propan-2-one (CID 126608456) is 1-(1,8-diamino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-3-yl)propan-2-one.
What is the SMILES notation for 1-(1,8-diamino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-3-yl)propan-2-one?
The canonical SMILES for 1-(1,8-diamino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-3-yl)propan-2-one is CC(=O)CN1CCNCC2(N)CNCCNCC(N)(CNCCNC2)C1.
What is the InChIKey of 1-(1,8-diamino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-3-yl)propan-2-one?
The InChIKey is VUNMNUDGOQSGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38N8O/c1-15(26)8-25-7-6-24-11-16(18)9-20-2-4-22-12-17(19,14-25)13-23-5-3-21-10-16/h20-24H,2-14,18-19H2,1H3.
What are the key properties of 1-(1,8-diamino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-3-yl)propan-2-one?
1-(1,8-diamino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-3-yl)propan-2-one has a molecular weight of 370.55 g/mol, XLogP of -3.75, 2 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,8-diamino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-3-yl)propan-2-one is sourced from PubChem (CID 126608456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).