10-(3-aminophenyl)-7-ethoxy-19-hydroxy-6-methyl-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

C27H23N3O5 — CID 170282116

IUPAC10-(3-aminophenyl)-7-ethoxy-19-hydroxy-6-methyl-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
SMILESCCOc1cc2c(-c3cccc(N)c3)c3c(nc2cc1C)-c1cc2c(c(=O)n1C3)COC(=O)C2O
InChIInChI=1S/C27H23N3O5/c1-3-34-22-10-17-20(7-13(22)2)29-24-18(23(17)14-5-4-6-15(28)8-14)11-30-21(24)9-16-19(26(30)32)12-35-27(33)25(16)31/h4-10,25,31H,3,11-12,28H2,1-2H3
InChIKeyZLKIDKGGICQPMT-UHFFFAOYSA-N
MW469.50 g/mol
LogP3.47
Rot. Bonds3

About 10-(3-aminophenyl)-7-ethoxy-19-hydroxy-6-methyl-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

10-(3-aminophenyl)-7-ethoxy-19-hydroxy-6-methyl-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 (PubChem CID 170282116) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is 10-(3-aminophenyl)-7-ethoxy-19-hydroxy-6-methyl-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.

Molecular Properties

Compound Name10-(3-aminophenyl)-7-ethoxy-19-hydroxy-6-methyl-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
PubChem CID170282116
Molecular FormulaC27H23N3O5
Molecular Weight469.50 g/mol
Exact Mass469.16
IUPAC Name10-(3-aminophenyl)-7-ethoxy-19-hydroxy-6-methyl-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
SMILESCCOc1cc2c(-c3cccc(N)c3)c3c(nc2cc1C)-c1cc2c(c(=O)n1C3)COC(=O)C2O
InChIInChI=1S/C27H23N3O5/c1-3-34-22-10-17-20(7-13(22)2)29-24-18(23(17)14-5-4-6-15(28)8-14)11-30-21(24)9-16-19(26(30)32)12-35-27(33)25(16)31/h4-10,25,31H,3,11-12,28H2,1-2H3
InChIKeyZLKIDKGGICQPMT-UHFFFAOYSA-N
XLogP3.47
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

10-(4-aminophenyl)-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 170275349
(19S)-7-amino-10-butyl-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 166138708
ethane;7-ethoxy-10-ethyl-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 178093851
19-hydroxy-10-(1-methylpyrazol-4-yl)-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 170279306
ethane;5-hydroxy-14-methyl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 153373476
10-[[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]methyl]-6-fluoro-19-hydroxy-7-methyl-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;ethane
CID 172620143
7-chloro-10-ethyl-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 144894516
(19S)-10-(4-aminobutyl)-6-fluoro-19-hydroxy-7-methyl-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 170276776
(19S)-10-[(3R)-3-aminobutyl]-6-fluoro-19-hydroxy-7-methyl-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 170276785
14-cyclopropyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione;ethane
CID 153373446
19-hydroxy-10-(1H-pyrazol-5-yl)-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 170287822
8-amino-10-ethyl-6-fluoro-19-hydroxy-7-methyl-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 156842079

Frequently Asked Questions

What is the IUPAC name of 10-(3-aminophenyl)-7-ethoxy-19-hydroxy-6-methyl-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?
The IUPAC name of 10-(3-aminophenyl)-7-ethoxy-19-hydroxy-6-methyl-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 170282116) is 10-(3-aminophenyl)-7-ethoxy-19-hydroxy-6-methyl-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.
What is the SMILES notation for 10-(3-aminophenyl)-7-ethoxy-19-hydroxy-6-methyl-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?
The canonical SMILES for 10-(3-aminophenyl)-7-ethoxy-19-hydroxy-6-methyl-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 is CCOc1cc2c(-c3cccc(N)c3)c3c(nc2cc1C)-c1cc2c(c(=O)n1C3)COC(=O)C2O.
What is the InChIKey of 10-(3-aminophenyl)-7-ethoxy-19-hydroxy-6-methyl-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?
The InChIKey is ZLKIDKGGICQPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5/c1-3-34-22-10-17-20(7-13(22)2)29-24-18(23(17)14-5-4-6-15(28)8-14)11-30-21(24)9-16-19(26(30)32)12-35-27(33)25(16)31/h4-10,25,31H,3,11-12,28H2,1-2H3.
What are the key properties of 10-(3-aminophenyl)-7-ethoxy-19-hydroxy-6-methyl-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?
10-(3-aminophenyl)-7-ethoxy-19-hydroxy-6-methyl-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 has a molecular weight of 469.50 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-aminophenyl)-7-ethoxy-19-hydroxy-6-methyl-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 is sourced from PubChem (CID 170282116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).