methyl 11'-ethyl-9'-methyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4(13),5(10),11,16-hexaene]-5-carboxylate

C34H34N2O5 — CID 142357647

IUPACmethyl 11'-ethyl-9'-methyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4(13),5(10),11,16-hexaene]-5-carboxylate
SMILESCCc1cc2c(c3c1N(C)CCC3)Oc1c(cc3c4c1CCCN4CCC3)C21OC(=O)c2cc(C(=O)OC)ccc21
InChIInChI=1S/C34H34N2O5/c1-4-19-17-26-30(22-9-6-13-35(2)28(19)22)40-31-23-10-7-15-36-14-5-8-20(29(23)36)18-27(31)34(26)25-12-11-21(32(37)39-3)16-24(25)33(38)41-34/h11-12,16-18H,4-10,13-15H2,1-3H3
InChIKeyBWQBVFPNTBIDBR-UHFFFAOYSA-N
MW550.66 g/mol
LogP5.68
Rot. Bonds2

About methyl 11'-ethyl-9'-methyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4(13),5(10),11,16-hexaene]-5-carboxylate

methyl 11'-ethyl-9'-methyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4(13),5(10),11,16-hexaene]-5-carboxylate (PubChem CID 142357647) has the molecular formula C34H34N2O5 and a molecular weight of 550.66 g/mol. Its IUPAC name is methyl 11'-ethyl-9'-methyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4(13),5(10),11,16-hexaene]-5-carboxylate.

Molecular Properties

Compound Namemethyl 11'-ethyl-9'-methyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4(13),5(10),11,16-hexaene]-5-carboxylate
PubChem CID142357647
Molecular FormulaC34H34N2O5
Molecular Weight550.66 g/mol
Exact Mass550.25
IUPAC Namemethyl 11'-ethyl-9'-methyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4(13),5(10),11,16-hexaene]-5-carboxylate
SMILESCCc1cc2c(c3c1N(C)CCC3)Oc1c(cc3c4c1CCCN4CCC3)C21OC(=O)c2cc(C(=O)OC)ccc21
InChIInChI=1S/C34H34N2O5/c1-4-19-17-26-30(22-9-6-13-35(2)28(19)22)40-31-23-10-7-15-36-14-5-8-20(29(23)36)18-27(31)34(26)25-12-11-21(32(37)39-3)16-24(25)33(38)41-34/h11-12,16-18H,4-10,13-15H2,1-3H3
InChIKeyBWQBVFPNTBIDBR-UHFFFAOYSA-N
XLogP5.68
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Analyze methyl 11'-ethyl-9'-methyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4(13),5(10),11,16-hexaene]-5-carboxylate with MolForge

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Related Compounds

[2-[2-oxo-2-(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-yl)ethyl]phenyl]boronic acid
CID 158034682
(2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid
CID 134556007
[6-bromo-5'-chloro-3-oxo-7'-(3-oxopentyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate
CID 59422531
(3S)-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-1-one
CID 99865426
(2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylate;methanol;oxolane;3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylic acid
CID 159658407
N-(6'-hydroxy-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-5-yl)-5-methylsulfonyl-2-nitrobenzamide
CID 142434409
2'-(2-methoxyethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one
CID 146670374
(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)urea
CID 78426148
methyl 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoate
CID 10065527
2'-aminospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one
CID 162692221
2',7'-diethyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 22664920
methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carboxylate
CID 11335545

Frequently Asked Questions

What is the IUPAC name of methyl 11'-ethyl-9'-methyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4(13),5(10),11,16-hexaene]-5-carboxylate?
The IUPAC name of methyl 11'-ethyl-9'-methyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4(13),5(10),11,16-hexaene]-5-carboxylate (CID 142357647) is methyl 11'-ethyl-9'-methyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4(13),5(10),11,16-hexaene]-5-carboxylate.
What is the SMILES notation for methyl 11'-ethyl-9'-methyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4(13),5(10),11,16-hexaene]-5-carboxylate?
The canonical SMILES for methyl 11'-ethyl-9'-methyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4(13),5(10),11,16-hexaene]-5-carboxylate is CCc1cc2c(c3c1N(C)CCC3)Oc1c(cc3c4c1CCCN4CCC3)C21OC(=O)c2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 11'-ethyl-9'-methyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4(13),5(10),11,16-hexaene]-5-carboxylate?
The InChIKey is BWQBVFPNTBIDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O5/c1-4-19-17-26-30(22-9-6-13-35(2)28(19)22)40-31-23-10-7-15-36-14-5-8-20(29(23)36)18-27(31)34(26)25-12-11-21(32(37)39-3)16-24(25)33(38)41-34/h11-12,16-18H,4-10,13-15H2,1-3H3.
What are the key properties of methyl 11'-ethyl-9'-methyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4(13),5(10),11,16-hexaene]-5-carboxylate?
methyl 11'-ethyl-9'-methyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4(13),5(10),11,16-hexaene]-5-carboxylate has a molecular weight of 550.66 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11'-ethyl-9'-methyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4(13),5(10),11,16-hexaene]-5-carboxylate is sourced from PubChem (CID 142357647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).