19-prop-2-ynoxy-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione

C18H26N6O3 — CID 154706911

IUPAC19-prop-2-ynoxy-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione
SMILESC#CCOc1cc2nc(c1)C(=O)NCCNCCNCCNCCNC2=O
InChIInChI=1S/C18H26N6O3/c1-2-11-27-14-12-15-17(25)22-9-7-20-5-3-19-4-6-21-8-10-23-18(26)16(13-14)24-15/h1,12-13,19-21H,3-11H2,(H,22,25)(H,23,26)
InChIKeyMCZUWUDMNPCCGR-UHFFFAOYSA-N
MW374.45 g/mol
LogP-1.66
Rot. Bonds2

About 19-prop-2-ynoxy-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione

19-prop-2-ynoxy-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione (PubChem CID 154706911) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is 19-prop-2-ynoxy-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione.

Molecular Properties

Compound Name19-prop-2-ynoxy-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione
PubChem CID154706911
Molecular FormulaC18H26N6O3
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC Name19-prop-2-ynoxy-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione
SMILESC#CCOc1cc2nc(c1)C(=O)NCCNCCNCCNCCNC2=O
InChIInChI=1S/C18H26N6O3/c1-2-11-27-14-12-15-17(25)22-9-7-20-5-3-19-4-6-21-8-10-23-18(26)16(13-14)24-15/h1,12-13,19-21H,3-11H2,(H,22,25)(H,23,26)
InChIKeyMCZUWUDMNPCCGR-UHFFFAOYSA-N
XLogP-1.66
TPSA116.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 5-1.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 19-prop-2-ynoxy-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione?
The IUPAC name of 19-prop-2-ynoxy-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione (CID 154706911) is 19-prop-2-ynoxy-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione.
What is the SMILES notation for 19-prop-2-ynoxy-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione?
The canonical SMILES for 19-prop-2-ynoxy-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione is C#CCOc1cc2nc(c1)C(=O)NCCNCCNCCNCCNC2=O.
What is the InChIKey of 19-prop-2-ynoxy-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione?
The InChIKey is MCZUWUDMNPCCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3/c1-2-11-27-14-12-15-17(25)22-9-7-20-5-3-19-4-6-21-8-10-23-18(26)16(13-14)24-15/h1,12-13,19-21H,3-11H2,(H,22,25)(H,23,26).
What are the key properties of 19-prop-2-ynoxy-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione?
19-prop-2-ynoxy-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione has a molecular weight of 374.45 g/mol, XLogP of -1.66, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 19-prop-2-ynoxy-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione is sourced from PubChem (CID 154706911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).