16-(pyridin-3-ylmethyl)-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

C24H16N2O4 — CID 1192788

IUPAC16-(pyridin-3-ylmethyl)-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(Cc1cccnc1)C3
InChIInChI=1S/C24H16N2O4/c27-21-15-5-1-2-6-16(15)22(28)24-20(21)17-7-8-19-18(23(17)30-24)12-26(13-29-19)11-14-4-3-9-25-10-14/h1-10H,11-13H2
InChIKeyPAXGYQWMAWLURI-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.96
Rot. Bonds2

About 16-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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 1192788) has the molecular formula C24H16N2O4 and a molecular weight of 396.40 g/mol. Its IUPAC name is 16-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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 CID1192788
Molecular FormulaC24H16N2O4
Molecular Weight396.40 g/mol
Exact Mass396.11
IUPAC Name16-(pyridin-3-ylmethyl)-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(Cc1cccnc1)C3
InChIInChI=1S/C24H16N2O4/c27-21-15-5-1-2-6-16(15)22(28)24-20(21)17-7-8-19-18(23(17)30-24)12-26(13-29-19)11-14-4-3-9-25-10-14/h1-10H,11-13H2
InChIKeyPAXGYQWMAWLURI-UHFFFAOYSA-N
XLogP3.96
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 16-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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 1192788) is 16-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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(Cc1cccnc1)C3.
What is the InChIKey of 16-(pyridin-3-ylmethyl)-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 PAXGYQWMAWLURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O4/c27-21-15-5-1-2-6-16(15)22(28)24-20(21)17-7-8-19-18(23(17)30-24)12-26(13-29-19)11-14-4-3-9-25-10-14/h1-10H,11-13H2.
What are the key properties of 16-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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 396.40 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(pyridin-3-ylmethyl)-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 1192788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).