11-(4-hydroxybutyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one

C21H26N6O2 — CID 136981041

IUPAC11-(4-hydroxybutyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one
SMILESO=C1NCCN(CCCCO)CCNc2ccn3ncc(c3n2)-c2cccc1c2
InChIInChI=1S/C21H26N6O2/c28-13-2-1-9-26-11-7-22-19-6-10-27-20(25-19)18(15-24-27)16-4-3-5-17(14-16)21(29)23-8-12-26/h3-6,10,14-15,28H,1-2,7-9,11-13H2,(H,22,25)(H,23,29)
InChIKeyNCWLKVSIUAMSQI-UHFFFAOYSA-N
MW394.48 g/mol
LogP1.63
Rot. Bonds4

About 11-(4-hydroxybutyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one

11-(4-hydroxybutyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one (PubChem CID 136981041) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 11-(4-hydroxybutyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one.

Molecular Properties

Compound Name11-(4-hydroxybutyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one
PubChem CID136981041
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name11-(4-hydroxybutyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one
SMILESO=C1NCCN(CCCCO)CCNc2ccn3ncc(c3n2)-c2cccc1c2
InChIInChI=1S/C21H26N6O2/c28-13-2-1-9-26-11-7-22-19-6-10-27-20(25-19)18(15-24-27)16-4-3-5-17(14-16)21(29)23-8-12-26/h3-6,10,14-15,28H,1-2,7-9,11-13H2,(H,22,25)(H,23,29)
InChIKeyNCWLKVSIUAMSQI-UHFFFAOYSA-N
XLogP1.63
TPSA94.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 11-(4-hydroxybutyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-hydroxybutyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one?
The IUPAC name of 11-(4-hydroxybutyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one (CID 136981041) is 11-(4-hydroxybutyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one.
What is the SMILES notation for 11-(4-hydroxybutyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one?
The canonical SMILES for 11-(4-hydroxybutyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one is O=C1NCCN(CCCCO)CCNc2ccn3ncc(c3n2)-c2cccc1c2.
What is the InChIKey of 11-(4-hydroxybutyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one?
The InChIKey is NCWLKVSIUAMSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c28-13-2-1-9-26-11-7-22-19-6-10-27-20(25-19)18(15-24-27)16-4-3-5-17(14-16)21(29)23-8-12-26/h3-6,10,14-15,28H,1-2,7-9,11-13H2,(H,22,25)(H,23,29).
What are the key properties of 11-(4-hydroxybutyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one?
11-(4-hydroxybutyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one has a molecular weight of 394.48 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-hydroxybutyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one is sourced from PubChem (CID 136981041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).