13-propan-2-yl-1,8,12,15,16,17-hexazabicyclo[12.3.0]heptadeca-14,16-dien-7-one

C14H26N6O — CID 135034638

IUPAC13-propan-2-yl-1,8,12,15,16,17-hexazabicyclo[12.3.0]heptadeca-14,16-dien-7-one
SMILESCC(C)C1NCCCNC(=O)CCCCCn2nnnc21
InChIInChI=1S/C14H26N6O/c1-11(2)13-14-17-18-19-20(14)10-5-3-4-7-12(21)15-8-6-9-16-13/h11,13,16H,3-10H2,1-2H3,(H,15,21)
InChIKeyUFGKITNMGMLSMV-UHFFFAOYSA-N
MW294.40 g/mol
LogP1.04
Rot. Bonds1

About 13-propan-2-yl-1,8,12,15,16,17-hexazabicyclo[12.3.0]heptadeca-14,16-dien-7-one

13-propan-2-yl-1,8,12,15,16,17-hexazabicyclo[12.3.0]heptadeca-14,16-dien-7-one (PubChem CID 135034638) has the molecular formula C14H26N6O and a molecular weight of 294.40 g/mol. Its IUPAC name is 13-propan-2-yl-1,8,12,15,16,17-hexazabicyclo[12.3.0]heptadeca-14,16-dien-7-one.

Molecular Properties

Compound Name13-propan-2-yl-1,8,12,15,16,17-hexazabicyclo[12.3.0]heptadeca-14,16-dien-7-one
PubChem CID135034638
Molecular FormulaC14H26N6O
Molecular Weight294.40 g/mol
Exact Mass294.22
IUPAC Name13-propan-2-yl-1,8,12,15,16,17-hexazabicyclo[12.3.0]heptadeca-14,16-dien-7-one
SMILESCC(C)C1NCCCNC(=O)CCCCCn2nnnc21
InChIInChI=1S/C14H26N6O/c1-11(2)13-14-17-18-19-20(14)10-5-3-4-7-12(21)15-8-6-9-16-13/h11,13,16H,3-10H2,1-2H3,(H,15,21)
InChIKeyUFGKITNMGMLSMV-UHFFFAOYSA-N
XLogP1.04
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 13-propan-2-yl-1,8,12,15,16,17-hexazabicyclo[12.3.0]heptadeca-14,16-dien-7-one?
The IUPAC name of 13-propan-2-yl-1,8,12,15,16,17-hexazabicyclo[12.3.0]heptadeca-14,16-dien-7-one (CID 135034638) is 13-propan-2-yl-1,8,12,15,16,17-hexazabicyclo[12.3.0]heptadeca-14,16-dien-7-one.
What is the SMILES notation for 13-propan-2-yl-1,8,12,15,16,17-hexazabicyclo[12.3.0]heptadeca-14,16-dien-7-one?
The canonical SMILES for 13-propan-2-yl-1,8,12,15,16,17-hexazabicyclo[12.3.0]heptadeca-14,16-dien-7-one is CC(C)C1NCCCNC(=O)CCCCCn2nnnc21.
What is the InChIKey of 13-propan-2-yl-1,8,12,15,16,17-hexazabicyclo[12.3.0]heptadeca-14,16-dien-7-one?
The InChIKey is UFGKITNMGMLSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6O/c1-11(2)13-14-17-18-19-20(14)10-5-3-4-7-12(21)15-8-6-9-16-13/h11,13,16H,3-10H2,1-2H3,(H,15,21).
What are the key properties of 13-propan-2-yl-1,8,12,15,16,17-hexazabicyclo[12.3.0]heptadeca-14,16-dien-7-one?
13-propan-2-yl-1,8,12,15,16,17-hexazabicyclo[12.3.0]heptadeca-14,16-dien-7-one has a molecular weight of 294.40 g/mol, XLogP of 1.04, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-propan-2-yl-1,8,12,15,16,17-hexazabicyclo[12.3.0]heptadeca-14,16-dien-7-one is sourced from PubChem (CID 135034638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).