16-(3-imidazol-1-ylpropyl)-12,18-dioxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione

C24H19N3O4 — CID 1279718

IUPAC16-(3-imidazol-1-ylpropyl)-12,18-dioxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1oc1c3c(ccc21)OCN(CCCn1ccnc1)C3
InChIInChI=1S/C24H19N3O4/c28-21-15-4-1-2-5-16(15)22(29)24-20(21)17-6-7-19-18(23(17)31-24)12-27(14-30-19)10-3-9-26-11-8-25-13-26/h1-2,4-8,11,13H,3,9-10,12,14H2
InChIKeyQKNGEYBBNOEDDV-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.65
Rot. Bonds4

About 16-(3-imidazol-1-ylpropyl)-12,18-dioxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione

16-(3-imidazol-1-ylpropyl)-12,18-dioxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione (PubChem CID 1279718) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is 16-(3-imidazol-1-ylpropyl)-12,18-dioxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione.

Molecular Properties

Compound Name16-(3-imidazol-1-ylpropyl)-12,18-dioxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione
PubChem CID1279718
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Name16-(3-imidazol-1-ylpropyl)-12,18-dioxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1oc1c3c(ccc21)OCN(CCCn1ccnc1)C3
InChIInChI=1S/C24H19N3O4/c28-21-15-4-1-2-5-16(15)22(29)24-20(21)17-6-7-19-18(23(17)31-24)12-27(14-30-19)10-3-9-26-11-8-25-13-26/h1-2,4-8,11,13H,3,9-10,12,14H2
InChIKeyQKNGEYBBNOEDDV-UHFFFAOYSA-N
XLogP3.65
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 16-(3-imidazol-1-ylpropyl)-12,18-dioxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(3-imidazol-1-ylpropyl)-12,18-dioxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione?
The IUPAC name of 16-(3-imidazol-1-ylpropyl)-12,18-dioxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione (CID 1279718) is 16-(3-imidazol-1-ylpropyl)-12,18-dioxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione.
What is the SMILES notation for 16-(3-imidazol-1-ylpropyl)-12,18-dioxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione?
The canonical SMILES for 16-(3-imidazol-1-ylpropyl)-12,18-dioxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione is O=C1c2ccccc2C(=O)c2c1oc1c3c(ccc21)OCN(CCCn1ccnc1)C3.
What is the InChIKey of 16-(3-imidazol-1-ylpropyl)-12,18-dioxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione?
The InChIKey is QKNGEYBBNOEDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4/c28-21-15-4-1-2-5-16(15)22(29)24-20(21)17-6-7-19-18(23(17)31-24)12-27(14-30-19)10-3-9-26-11-8-25-13-26/h1-2,4-8,11,13H,3,9-10,12,14H2.
What are the key properties of 16-(3-imidazol-1-ylpropyl)-12,18-dioxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione?
16-(3-imidazol-1-ylpropyl)-12,18-dioxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione has a molecular weight of 413.43 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(3-imidazol-1-ylpropyl)-12,18-dioxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione is sourced from PubChem (CID 1279718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).