12-[2-(diethylamino)ethyl]-4,20-dioxa-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene-7,17-dione

C24H26N2O4 — CID 118000464

IUPAC12-[2-(diethylamino)ethyl]-4,20-dioxa-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene-7,17-dione
SMILESCCN(CC)CCn1c2ccc3c(c2c2c4c(ccc21)C(=O)CCO4)OCCC3=O
InChIInChI=1S/C24H26N2O4/c1-3-25(4-2)11-12-26-17-7-5-15-19(27)9-13-29-23(15)21(17)22-18(26)8-6-16-20(28)10-14-30-24(16)22/h5-8H,3-4,9-14H2,1-2H3
InChIKeyKNVBDUVDJTZOLG-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.07
Rot. Bonds5

About 12-[2-(diethylamino)ethyl]-4,20-dioxa-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene-7,17-dione

12-[2-(diethylamino)ethyl]-4,20-dioxa-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene-7,17-dione (PubChem CID 118000464) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 12-[2-(diethylamino)ethyl]-4,20-dioxa-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene-7,17-dione.

Molecular Properties

Compound Name12-[2-(diethylamino)ethyl]-4,20-dioxa-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene-7,17-dione
PubChem CID118000464
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name12-[2-(diethylamino)ethyl]-4,20-dioxa-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene-7,17-dione
SMILESCCN(CC)CCn1c2ccc3c(c2c2c4c(ccc21)C(=O)CCO4)OCCC3=O
InChIInChI=1S/C24H26N2O4/c1-3-25(4-2)11-12-26-17-7-5-15-19(27)9-13-29-23(15)21(17)22-18(26)8-6-16-20(28)10-14-30-24(16)22/h5-8H,3-4,9-14H2,1-2H3
InChIKeyKNVBDUVDJTZOLG-UHFFFAOYSA-N
XLogP4.07
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-[2-(diethylamino)ethyl]-4,20-dioxa-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene-7,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[2-(diethylamino)ethyl]-4,20-dioxa-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene-7,17-dione?
The IUPAC name of 12-[2-(diethylamino)ethyl]-4,20-dioxa-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene-7,17-dione (CID 118000464) is 12-[2-(diethylamino)ethyl]-4,20-dioxa-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene-7,17-dione.
What is the SMILES notation for 12-[2-(diethylamino)ethyl]-4,20-dioxa-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene-7,17-dione?
The canonical SMILES for 12-[2-(diethylamino)ethyl]-4,20-dioxa-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene-7,17-dione is CCN(CC)CCn1c2ccc3c(c2c2c4c(ccc21)C(=O)CCO4)OCCC3=O.
What is the InChIKey of 12-[2-(diethylamino)ethyl]-4,20-dioxa-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene-7,17-dione?
The InChIKey is KNVBDUVDJTZOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-3-25(4-2)11-12-26-17-7-5-15-19(27)9-13-29-23(15)21(17)22-18(26)8-6-16-20(28)10-14-30-24(16)22/h5-8H,3-4,9-14H2,1-2H3.
What are the key properties of 12-[2-(diethylamino)ethyl]-4,20-dioxa-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene-7,17-dione?
12-[2-(diethylamino)ethyl]-4,20-dioxa-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene-7,17-dione has a molecular weight of 406.48 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-(diethylamino)ethyl]-4,20-dioxa-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16(21)-hexaene-7,17-dione is sourced from PubChem (CID 118000464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).