17-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-24-methoxy-11,22-dioxa-5,14,17-triazatetracyclo[21.3.1.16,10.02,7]octacosa-1(27),6,8,10(28),23,25-hexaene-4,15-dione

C33H35N3O8 — CID 137342178

IUPAC17-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-24-methoxy-11,22-dioxa-5,14,17-triazatetracyclo[21.3.1.16,10.02,7]octacosa-1(27),6,8,10(28),23,25-hexaene-4,15-dione
SMILESCOc1ccc2cc1OCCCCN(C(=O)c1cccc3c1OCCO3)CC(=O)NCCOc1ccc3c(c1)NC(=O)CC23
InChIInChI=1S/C33H35N3O8/c1-40-27-10-7-21-17-29(27)42-13-3-2-12-36(33(39)24-5-4-6-28-32(24)44-16-15-43-28)20-31(38)34-11-14-41-22-8-9-23-25(21)19-30(37)35-26(23)18-22/h4-10,17-18,25H,2-3,11-16,19-20H2,1H3,(H,34,38)(H,35,37)
InChIKeyMEUPUOZOTAAEEL-UHFFFAOYSA-N
MW601.66 g/mol
LogP3.75
Rot. Bonds2

About 17-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-24-methoxy-11,22-dioxa-5,14,17-triazatetracyclo[21.3.1.16,10.02,7]octacosa-1(27),6,8,10(28),23,25-hexaene-4,15-dione

17-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-24-methoxy-11,22-dioxa-5,14,17-triazatetracyclo[21.3.1.16,10.02,7]octacosa-1(27),6,8,10(28),23,25-hexaene-4,15-dione (PubChem CID 137342178) has the molecular formula C33H35N3O8 and a molecular weight of 601.66 g/mol. Its IUPAC name is 17-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-24-methoxy-11,22-dioxa-5,14,17-triazatetracyclo[21.3.1.16,10.02,7]octacosa-1(27),6,8,10(28),23,25-hexaene-4,15-dione.

Molecular Properties

Compound Name17-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-24-methoxy-11,22-dioxa-5,14,17-triazatetracyclo[21.3.1.16,10.02,7]octacosa-1(27),6,8,10(28),23,25-hexaene-4,15-dione
PubChem CID137342178
Molecular FormulaC33H35N3O8
Molecular Weight601.66 g/mol
Exact Mass601.24
IUPAC Name17-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-24-methoxy-11,22-dioxa-5,14,17-triazatetracyclo[21.3.1.16,10.02,7]octacosa-1(27),6,8,10(28),23,25-hexaene-4,15-dione
SMILESCOc1ccc2cc1OCCCCN(C(=O)c1cccc3c1OCCO3)CC(=O)NCCOc1ccc3c(c1)NC(=O)CC23
InChIInChI=1S/C33H35N3O8/c1-40-27-10-7-21-17-29(27)42-13-3-2-12-36(33(39)24-5-4-6-28-32(24)44-16-15-43-28)20-31(38)34-11-14-41-22-8-9-23-25(21)19-30(37)35-26(23)18-22/h4-10,17-18,25H,2-3,11-16,19-20H2,1H3,(H,34,38)(H,35,37)
InChIKeyMEUPUOZOTAAEEL-UHFFFAOYSA-N
XLogP3.75
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.66
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze 17-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-24-methoxy-11,22-dioxa-5,14,17-triazatetracyclo[21.3.1.16,10.02,7]octacosa-1(27),6,8,10(28),23,25-hexaene-4,15-dione 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

23-methoxy-17-(pyridine-4-carbonyl)-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione
CID 137343175
23-methoxy-17-(pyridine-3-carbonyl)-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione
CID 137340415
24-methoxy-17-(2-thiophen-2-ylacetyl)-11,22-dioxa-5,14,17-triazatetracyclo[21.3.1.16,10.02,7]octacosa-1(27),6,8,10(28),23,25-hexaene-4,15-dione
CID 137340390
17-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-23-methoxy-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione
CID 137341004
17-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione
CID 137343459
1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1,4-diazepan-5-one
CID 62046592
12-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one
CID 146043312
4-(2-hydroxy-3-methoxybenzoyl)-1,4-diazepan-2-one
CID 62896513
(1R,17R,18S)-5-methoxy-12-(pyridine-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
CID 135105812
(1R,17R,18S)-12-(5-acetylthiophene-2-carbonyl)-5-methoxy-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
CID 135117891
(1R,17R,18S)-5-methoxy-12-(5-phenyl-1,2-oxazole-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
CID 135120341
(4S)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one
CID 707554

Frequently Asked Questions

What is the IUPAC name of 17-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-24-methoxy-11,22-dioxa-5,14,17-triazatetracyclo[21.3.1.16,10.02,7]octacosa-1(27),6,8,10(28),23,25-hexaene-4,15-dione?
The IUPAC name of 17-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-24-methoxy-11,22-dioxa-5,14,17-triazatetracyclo[21.3.1.16,10.02,7]octacosa-1(27),6,8,10(28),23,25-hexaene-4,15-dione (CID 137342178) is 17-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-24-methoxy-11,22-dioxa-5,14,17-triazatetracyclo[21.3.1.16,10.02,7]octacosa-1(27),6,8,10(28),23,25-hexaene-4,15-dione.
What is the SMILES notation for 17-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-24-methoxy-11,22-dioxa-5,14,17-triazatetracyclo[21.3.1.16,10.02,7]octacosa-1(27),6,8,10(28),23,25-hexaene-4,15-dione?
The canonical SMILES for 17-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-24-methoxy-11,22-dioxa-5,14,17-triazatetracyclo[21.3.1.16,10.02,7]octacosa-1(27),6,8,10(28),23,25-hexaene-4,15-dione is COc1ccc2cc1OCCCCN(C(=O)c1cccc3c1OCCO3)CC(=O)NCCOc1ccc3c(c1)NC(=O)CC23.
What is the InChIKey of 17-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-24-methoxy-11,22-dioxa-5,14,17-triazatetracyclo[21.3.1.16,10.02,7]octacosa-1(27),6,8,10(28),23,25-hexaene-4,15-dione?
The InChIKey is MEUPUOZOTAAEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O8/c1-40-27-10-7-21-17-29(27)42-13-3-2-12-36(33(39)24-5-4-6-28-32(24)44-16-15-43-28)20-31(38)34-11-14-41-22-8-9-23-25(21)19-30(37)35-26(23)18-22/h4-10,17-18,25H,2-3,11-16,19-20H2,1H3,(H,34,38)(H,35,37).
What are the key properties of 17-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-24-methoxy-11,22-dioxa-5,14,17-triazatetracyclo[21.3.1.16,10.02,7]octacosa-1(27),6,8,10(28),23,25-hexaene-4,15-dione?
17-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-24-methoxy-11,22-dioxa-5,14,17-triazatetracyclo[21.3.1.16,10.02,7]octacosa-1(27),6,8,10(28),23,25-hexaene-4,15-dione has a molecular weight of 601.66 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-24-methoxy-11,22-dioxa-5,14,17-triazatetracyclo[21.3.1.16,10.02,7]octacosa-1(27),6,8,10(28),23,25-hexaene-4,15-dione is sourced from PubChem (CID 137342178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).