9,12,15,18,21-pentaoxa-3,27-diazatricyclo[21.4.0.02,7]heptacosa-1(23),2(7),3,5,24,26-hexaene

C20H26N2O5 — CID 101140723

IUPAC9,12,15,18,21-pentaoxa-3,27-diazatricyclo[21.4.0.02,7]heptacosa-1(23),2(7),3,5,24,26-hexaene
SMILESc1cnc2c(c1)COCCOCCOCCOCCOCc1cccnc1-2
InChIInChI=1S/C20H26N2O5/c1-3-17-15-26-13-11-24-9-7-23-8-10-25-12-14-27-16-18-4-2-6-22-20(18)19(17)21-5-1/h1-6H,7-16H2
InChIKeySJNGPDYVVCMQOW-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.24
Rot. Bonds

About 9,12,15,18,21-pentaoxa-3,27-diazatricyclo[21.4.0.02,7]heptacosa-1(23),2(7),3,5,24,26-hexaene

9,12,15,18,21-pentaoxa-3,27-diazatricyclo[21.4.0.02,7]heptacosa-1(23),2(7),3,5,24,26-hexaene (PubChem CID 101140723) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is 9,12,15,18,21-pentaoxa-3,27-diazatricyclo[21.4.0.02,7]heptacosa-1(23),2(7),3,5,24,26-hexaene.

Molecular Properties

Compound Name9,12,15,18,21-pentaoxa-3,27-diazatricyclo[21.4.0.02,7]heptacosa-1(23),2(7),3,5,24,26-hexaene
PubChem CID101140723
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name9,12,15,18,21-pentaoxa-3,27-diazatricyclo[21.4.0.02,7]heptacosa-1(23),2(7),3,5,24,26-hexaene
SMILESc1cnc2c(c1)COCCOCCOCCOCCOCc1cccnc1-2
InChIInChI=1S/C20H26N2O5/c1-3-17-15-26-13-11-24-9-7-23-8-10-25-12-14-27-16-18-4-2-6-22-20(18)19(17)21-5-1/h1-6H,7-16H2
InChIKeySJNGPDYVVCMQOW-UHFFFAOYSA-N
XLogP2.24
TPSA71.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9,12,15,18,21-pentaoxa-3,27-diazatricyclo[21.4.0.02,7]heptacosa-1(23),2(7),3,5,24,26-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,6,9,18,21,24-hexaoxatricyclo[24.4.0.011,16]triaconta-1(30),11,13,15,26,28-hexaene
CID 13012462
3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-trien-21-ol
CID 542447
3,6,9,12,15,18-hexaoxabicyclo[18.3.1]tetracosa-1(24),20,22-trien-24-ol
CID 14222572
1,4-dioxane;2-methylpyridine
CID 158048361
1,4-dioxane;quinoline
CID 67077004
11,14,17,20-tetraoxatricyclo[20.4.0.04,9]hexacosa-1(26),4,6,8,22,24-hexaen-2-yne
CID 101156164
3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene-21-carbaldehyde
CID 14222554
6,9-dioxa-3,12,15-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,13-dione
CID 100950545
2,5,8,15,18,21,24,27,34,37,40,47,50,53,56,59-hexadecaoxaheptacyclo[39.23.2.29,29.045,66.061,65.013,68.033,67]octahexaconta-1(64),9,11,13(68),29(67),30,32,41,43,45(66),61(65),62-dodecaene
CID 10328519
15,18,21,24-tetraoxa-6,9-diazatetracyclo[12.10.0.02,7.08,13]tetracosa-1(14),2(7),3,5,8(13),9,11-heptaene
CID 101089451
oxirane;quinoline
CID 157282028
13-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
CID 11671375

Frequently Asked Questions

What is the IUPAC name of 9,12,15,18,21-pentaoxa-3,27-diazatricyclo[21.4.0.02,7]heptacosa-1(23),2(7),3,5,24,26-hexaene?
The IUPAC name of 9,12,15,18,21-pentaoxa-3,27-diazatricyclo[21.4.0.02,7]heptacosa-1(23),2(7),3,5,24,26-hexaene (CID 101140723) is 9,12,15,18,21-pentaoxa-3,27-diazatricyclo[21.4.0.02,7]heptacosa-1(23),2(7),3,5,24,26-hexaene.
What is the SMILES notation for 9,12,15,18,21-pentaoxa-3,27-diazatricyclo[21.4.0.02,7]heptacosa-1(23),2(7),3,5,24,26-hexaene?
The canonical SMILES for 9,12,15,18,21-pentaoxa-3,27-diazatricyclo[21.4.0.02,7]heptacosa-1(23),2(7),3,5,24,26-hexaene is c1cnc2c(c1)COCCOCCOCCOCCOCc1cccnc1-2.
What is the InChIKey of 9,12,15,18,21-pentaoxa-3,27-diazatricyclo[21.4.0.02,7]heptacosa-1(23),2(7),3,5,24,26-hexaene?
The InChIKey is SJNGPDYVVCMQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-3-17-15-26-13-11-24-9-7-23-8-10-25-12-14-27-16-18-4-2-6-22-20(18)19(17)21-5-1/h1-6H,7-16H2.
What are the key properties of 9,12,15,18,21-pentaoxa-3,27-diazatricyclo[21.4.0.02,7]heptacosa-1(23),2(7),3,5,24,26-hexaene?
9,12,15,18,21-pentaoxa-3,27-diazatricyclo[21.4.0.02,7]heptacosa-1(23),2(7),3,5,24,26-hexaene has a molecular weight of 374.44 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9,12,15,18,21-pentaoxa-3,27-diazatricyclo[21.4.0.02,7]heptacosa-1(23),2(7),3,5,24,26-hexaene is sourced from PubChem (CID 101140723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).