19-[(E)-3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-10-ethyl-10-hydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione

C34H27N3O6 — CID 15045584

IUPAC19-[(E)-3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-10-ethyl-10-hydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione
SMILESCCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(/C=C/CN3C(=O)c4ccccc4C3=O)c3c1c2CCC3
InChIInChI=1S/C34H27N3O6/c1-2-34(42)25-15-27-29-23(16-37(27)32(40)24(25)17-43-33(34)41)20-11-5-10-19-18(12-13-26(35-29)28(19)20)7-6-14-36-30(38)21-8-3-4-9-22(21)31(36)39/h3-4,6-9,12-13,15,42H,2,5,10-11,14,16-17H2,1H3/b7-6+
InChIKeyLLEHWWYVPHLIFM-VOTSOKGWSA-N
MW573.61 g/mol
LogP3.88
Rot. Bonds4

About 19-[(E)-3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-10-ethyl-10-hydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione

19-[(E)-3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-10-ethyl-10-hydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione (PubChem CID 15045584) has the molecular formula C34H27N3O6 and a molecular weight of 573.61 g/mol. Its IUPAC name is 19-[(E)-3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-10-ethyl-10-hydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione.

Molecular Properties

Compound Name19-[(E)-3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-10-ethyl-10-hydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione
PubChem CID15045584
Molecular FormulaC34H27N3O6
Molecular Weight573.61 g/mol
Exact Mass573.19
IUPAC Name19-[(E)-3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-10-ethyl-10-hydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione
SMILESCCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(/C=C/CN3C(=O)c4ccccc4C3=O)c3c1c2CCC3
InChIInChI=1S/C34H27N3O6/c1-2-34(42)25-15-27-29-23(16-37(27)32(40)24(25)17-43-33(34)41)20-11-5-10-19-18(12-13-26(35-29)28(19)20)7-6-14-36-30(38)21-8-3-4-9-22(21)31(36)39/h3-4,6-9,12-13,15,42H,2,5,10-11,14,16-17H2,1H3/b7-6+
InChIKeyLLEHWWYVPHLIFM-VOTSOKGWSA-N
XLogP3.88
TPSA118.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.61
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 19-[(E)-3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-10-ethyl-10-hydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione with MolForge

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Related Compounds

19-[(E)-3-aminoprop-1-enyl]-10-ethyl-10-hydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione
CID 15045585
19-[(1,3-dioxoisoindol-2-yl)methyl]-10-ethyl-10-hydroxy-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione
CID 15045596
(19S)-19-ethyl-19-hydroxy-7,8,10-trimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 54005453
19-ethyl-19-hydroxy-8,10-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 10429595
(10S)-10-ethyl-10-hydroxy-8,22-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 10023268
19-(aminomethyl)-10-ethyl-10-hydroxy-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione
CID 15045597
9H-fluoren-9-yl N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 172594670
(10S)-10-ethyl-18-fluoro-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione
CID 176814549
(10S)-10-ethyl-10-hydroxy-19-(methylaminomethyl)-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione
CID 15045592
10-ethyl-10-hydroxy-19-methoxy-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione
CID 15045565
8-chloro-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 76510529
(19S)-19-ethyl-10-[(E)-4-(ethylamino)but-1-enyl]-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 171408306

Frequently Asked Questions

What is the IUPAC name of 19-[(E)-3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-10-ethyl-10-hydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione?
The IUPAC name of 19-[(E)-3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-10-ethyl-10-hydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione (CID 15045584) is 19-[(E)-3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-10-ethyl-10-hydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione.
What is the SMILES notation for 19-[(E)-3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-10-ethyl-10-hydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione?
The canonical SMILES for 19-[(E)-3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-10-ethyl-10-hydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione is CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(/C=C/CN3C(=O)c4ccccc4C3=O)c3c1c2CCC3.
What is the InChIKey of 19-[(E)-3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-10-ethyl-10-hydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione?
The InChIKey is LLEHWWYVPHLIFM-VOTSOKGWSA-N. The full InChI is InChI=1S/C34H27N3O6/c1-2-34(42)25-15-27-29-23(16-37(27)32(40)24(25)17-43-33(34)41)20-11-5-10-19-18(12-13-26(35-29)28(19)20)7-6-14-36-30(38)21-8-3-4-9-22(21)31(36)39/h3-4,6-9,12-13,15,42H,2,5,10-11,14,16-17H2,1H3/b7-6+.
What are the key properties of 19-[(E)-3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-10-ethyl-10-hydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione?
19-[(E)-3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-10-ethyl-10-hydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione has a molecular weight of 573.61 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[(E)-3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-10-ethyl-10-hydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione is sourced from PubChem (CID 15045584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).