13,14-diethyl-7,20-dimethyl-4,17-dioxa-1,5,8,11,14,18,21,24-octazabicyclo[24.3.0]nonacosane-2,6,9,12,15,19,22,25-octone

C25H40N8O10 — CID 176574749

IUPAC13,14-diethyl-7,20-dimethyl-4,17-dioxa-1,5,8,11,14,18,21,24-octazabicyclo[24.3.0]nonacosane-2,6,9,12,15,19,22,25-octone
SMILESCCC1C(=O)NCC(=O)NC(C)C(=O)NOCC(=O)N2CCCC2C(=O)NCC(=O)NC(C)C(=O)NOCC(=O)N1CC
InChIInChI=1S/C25H40N8O10/c1-5-16-24(40)26-10-18(34)28-15(4)23(39)31-43-13-21(37)33-9-7-8-17(33)25(41)27-11-19(35)29-14(3)22(38)30-42-12-20(36)32(16)6-2/h14-17H,5-13H2,1-4H3,(H,26,40)(H,27,41)(H,28,34)(H,29,35)(H,30,38)(H,31,39)
InChIKeyJEGKYTWIOQRJLU-UHFFFAOYSA-N
MW612.64 g/mol
LogP-4.04
Rot. Bonds2

About 13,14-diethyl-7,20-dimethyl-4,17-dioxa-1,5,8,11,14,18,21,24-octazabicyclo[24.3.0]nonacosane-2,6,9,12,15,19,22,25-octone

13,14-diethyl-7,20-dimethyl-4,17-dioxa-1,5,8,11,14,18,21,24-octazabicyclo[24.3.0]nonacosane-2,6,9,12,15,19,22,25-octone (PubChem CID 176574749) has the molecular formula C25H40N8O10 and a molecular weight of 612.64 g/mol. Its IUPAC name is 13,14-diethyl-7,20-dimethyl-4,17-dioxa-1,5,8,11,14,18,21,24-octazabicyclo[24.3.0]nonacosane-2,6,9,12,15,19,22,25-octone.

Molecular Properties

Compound Name13,14-diethyl-7,20-dimethyl-4,17-dioxa-1,5,8,11,14,18,21,24-octazabicyclo[24.3.0]nonacosane-2,6,9,12,15,19,22,25-octone
PubChem CID176574749
Molecular FormulaC25H40N8O10
Molecular Weight612.64 g/mol
Exact Mass612.29
IUPAC Name13,14-diethyl-7,20-dimethyl-4,17-dioxa-1,5,8,11,14,18,21,24-octazabicyclo[24.3.0]nonacosane-2,6,9,12,15,19,22,25-octone
SMILESCCC1C(=O)NCC(=O)NC(C)C(=O)NOCC(=O)N2CCCC2C(=O)NCC(=O)NC(C)C(=O)NOCC(=O)N1CC
InChIInChI=1S/C25H40N8O10/c1-5-16-24(40)26-10-18(34)28-15(4)23(39)31-43-13-21(37)33-9-7-8-17(33)25(41)27-11-19(35)29-14(3)22(38)30-42-12-20(36)32(16)6-2/h14-17H,5-13H2,1-4H3,(H,26,40)(H,27,41)(H,28,34)(H,29,35)(H,30,38)(H,31,39)
InChIKeyJEGKYTWIOQRJLU-UHFFFAOYSA-N
XLogP-4.04
TPSA233.68 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.64
LogP ≤ 5-4.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 13,14-diethyl-7,20-dimethyl-4,17-dioxa-1,5,8,11,14,18,21,24-octazabicyclo[24.3.0]nonacosane-2,6,9,12,15,19,22,25-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,14-diethyl-7,20-dimethyl-4,17-dioxa-1,5,8,11,14,18,21,24-octazabicyclo[24.3.0]nonacosane-2,6,9,12,15,19,22,25-octone?
The IUPAC name of 13,14-diethyl-7,20-dimethyl-4,17-dioxa-1,5,8,11,14,18,21,24-octazabicyclo[24.3.0]nonacosane-2,6,9,12,15,19,22,25-octone (CID 176574749) is 13,14-diethyl-7,20-dimethyl-4,17-dioxa-1,5,8,11,14,18,21,24-octazabicyclo[24.3.0]nonacosane-2,6,9,12,15,19,22,25-octone.
What is the SMILES notation for 13,14-diethyl-7,20-dimethyl-4,17-dioxa-1,5,8,11,14,18,21,24-octazabicyclo[24.3.0]nonacosane-2,6,9,12,15,19,22,25-octone?
The canonical SMILES for 13,14-diethyl-7,20-dimethyl-4,17-dioxa-1,5,8,11,14,18,21,24-octazabicyclo[24.3.0]nonacosane-2,6,9,12,15,19,22,25-octone is CCC1C(=O)NCC(=O)NC(C)C(=O)NOCC(=O)N2CCCC2C(=O)NCC(=O)NC(C)C(=O)NOCC(=O)N1CC.
What is the InChIKey of 13,14-diethyl-7,20-dimethyl-4,17-dioxa-1,5,8,11,14,18,21,24-octazabicyclo[24.3.0]nonacosane-2,6,9,12,15,19,22,25-octone?
The InChIKey is JEGKYTWIOQRJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N8O10/c1-5-16-24(40)26-10-18(34)28-15(4)23(39)31-43-13-21(37)33-9-7-8-17(33)25(41)27-11-19(35)29-14(3)22(38)30-42-12-20(36)32(16)6-2/h14-17H,5-13H2,1-4H3,(H,26,40)(H,27,41)(H,28,34)(H,29,35)(H,30,38)(H,31,39).
What are the key properties of 13,14-diethyl-7,20-dimethyl-4,17-dioxa-1,5,8,11,14,18,21,24-octazabicyclo[24.3.0]nonacosane-2,6,9,12,15,19,22,25-octone?
13,14-diethyl-7,20-dimethyl-4,17-dioxa-1,5,8,11,14,18,21,24-octazabicyclo[24.3.0]nonacosane-2,6,9,12,15,19,22,25-octone has a molecular weight of 612.64 g/mol, XLogP of -4.04, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14-diethyl-7,20-dimethyl-4,17-dioxa-1,5,8,11,14,18,21,24-octazabicyclo[24.3.0]nonacosane-2,6,9,12,15,19,22,25-octone is sourced from PubChem (CID 176574749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).