16-[2-(oxolan-2-yl)ethyl]-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

C24H21NO5 — CID 76955755

IUPAC16-[2-(oxolan-2-yl)ethyl]-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(CCC1CCCO1)C3
InChIInChI=1S/C24H21NO5/c26-21-15-5-1-2-6-16(15)22(27)24-20(21)17-7-8-19-18(23(17)30-24)12-25(13-29-19)10-9-14-4-3-11-28-14/h1-2,5-8,14H,3-4,9-13H2
InChIKeyMAIZOCSHPRPHGI-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.93
Rot. Bonds3

About 16-[2-(oxolan-2-yl)ethyl]-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-[2-(oxolan-2-yl)ethyl]-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 76955755) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is 16-[2-(oxolan-2-yl)ethyl]-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-[2-(oxolan-2-yl)ethyl]-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 CID76955755
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Name16-[2-(oxolan-2-yl)ethyl]-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(CCC1CCCO1)C3
InChIInChI=1S/C24H21NO5/c26-21-15-5-1-2-6-16(15)22(27)24-20(21)17-7-8-19-18(23(17)30-24)12-25(13-29-19)10-9-14-4-3-11-28-14/h1-2,5-8,14H,3-4,9-13H2
InChIKeyMAIZOCSHPRPHGI-UHFFFAOYSA-N
XLogP3.93
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 16-[2-(oxolan-2-yl)ethyl]-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-[2-(oxolan-2-yl)ethyl]-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-[2-(oxolan-2-yl)ethyl]-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 76955755) is 16-[2-(oxolan-2-yl)ethyl]-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-[2-(oxolan-2-yl)ethyl]-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-[2-(oxolan-2-yl)ethyl]-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(CCC1CCCO1)C3.
What is the InChIKey of 16-[2-(oxolan-2-yl)ethyl]-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 MAIZOCSHPRPHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5/c26-21-15-5-1-2-6-16(15)22(27)24-20(21)17-7-8-19-18(23(17)30-24)12-25(13-29-19)10-9-14-4-3-11-28-14/h1-2,5-8,14H,3-4,9-13H2.
What are the key properties of 16-[2-(oxolan-2-yl)ethyl]-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-[2-(oxolan-2-yl)ethyl]-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 403.43 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[2-(oxolan-2-yl)ethyl]-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 76955755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).