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

C30H33N3O6S — CID 137340390

IUPAC24-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
SMILESCOc1ccc2cc1OCCCCN(C(=O)Cc1cccs1)CC(=O)NCCOc1ccc3c(c1)NC(=O)CC23
InChIInChI=1S/C30H33N3O6S/c1-37-26-9-6-20-15-27(26)39-12-3-2-11-33(30(36)17-22-5-4-14-40-22)19-29(35)31-10-13-38-21-7-8-23-24(20)18-28(34)32-25(23)16-21/h4-9,14-16,24H,2-3,10-13,17-19H2,1H3,(H,31,35)(H,32,34)
InChIKeyZJFTVHYIECXPEV-UHFFFAOYSA-N
MW563.68 g/mol
LogP3.97
Rot. Bonds3

About 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

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 (PubChem CID 137340390) has the molecular formula C30H33N3O6S and a molecular weight of 563.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name24-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
PubChem CID137340390
Molecular FormulaC30H33N3O6S
Molecular Weight563.68 g/mol
Exact Mass563.21
IUPAC Name24-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
SMILESCOc1ccc2cc1OCCCCN(C(=O)Cc1cccs1)CC(=O)NCCOc1ccc3c(c1)NC(=O)CC23
InChIInChI=1S/C30H33N3O6S/c1-37-26-9-6-20-15-27(26)39-12-3-2-11-33(30(36)17-22-5-4-14-40-22)19-29(35)31-10-13-38-21-7-8-23-24(20)18-28(34)32-25(23)16-21/h4-9,14-16,24H,2-3,10-13,17-19H2,1H3,(H,31,35)(H,32,34)
InChIKeyZJFTVHYIECXPEV-UHFFFAOYSA-N
XLogP3.97
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
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
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
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
4-(2-thiophen-2-ylacetyl)-1,4-diazepan-2-one
CID 62897971
3-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 170504916
2-(3,4-dimethoxyphenyl)-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364994
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108544530
(4S)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one
CID 707554
4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one
CID 62897426
(1R,17R,18S)-5-methoxy-12-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
CID 135115122

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2cc1OCCCCN(C(=O)Cc1cccs1)CC(=O)NCCOc1ccc3c(c1)NC(=O)CC23.
What is the InChIKey of 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?
The InChIKey is ZJFTVHYIECXPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O6S/c1-37-26-9-6-20-15-27(26)39-12-3-2-11-33(30(36)17-22-5-4-14-40-22)19-29(35)31-10-13-38-21-7-8-23-24(20)18-28(34)32-25(23)16-21/h4-9,14-16,24H,2-3,10-13,17-19H2,1H3,(H,31,35)(H,32,34).
What are the key properties of 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?
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 has a molecular weight of 563.68 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137340390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).