8-(benzylideneamino)-20-ethyl-20-hydroxy-10-methyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione

C29H25N3O4 — CID 53392997

IUPAC8-(benzylideneamino)-20-ethyl-20-hydroxy-10-methyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione
SMILESCCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc(/N=C/c3ccccc3)c1c2C
InChIInChI=1S/C29H25N3O4/c1-3-29(35)13-25(33)36-16-20-21(29)12-24-27-19(15-32(24)28(20)34)17(2)26-22(10-7-11-23(26)31-27)30-14-18-8-5-4-6-9-18/h4-12,14,35H,3,13,15-16H2,1-2H3/b30-14+
InChIKeyNCJYJXXLXNPIOM-AMVVHIIESA-N
MW479.54 g/mol
LogP4.53
Rot. Bonds3

About 8-(benzylideneamino)-20-ethyl-20-hydroxy-10-methyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione

8-(benzylideneamino)-20-ethyl-20-hydroxy-10-methyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione (PubChem CID 53392997) has the molecular formula C29H25N3O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is 8-(benzylideneamino)-20-ethyl-20-hydroxy-10-methyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione.

Molecular Properties

Compound Name8-(benzylideneamino)-20-ethyl-20-hydroxy-10-methyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione
PubChem CID53392997
Molecular FormulaC29H25N3O4
Molecular Weight479.54 g/mol
Exact Mass479.18
IUPAC Name8-(benzylideneamino)-20-ethyl-20-hydroxy-10-methyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione
SMILESCCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc(/N=C/c3ccccc3)c1c2C
InChIInChI=1S/C29H25N3O4/c1-3-29(35)13-25(33)36-16-20-21(29)12-24-27-19(15-32(24)28(20)34)17(2)26-22(10-7-11-23(26)31-27)30-14-18-8-5-4-6-9-18/h4-12,14,35H,3,13,15-16H2,1-2H3/b30-14+
InChIKeyNCJYJXXLXNPIOM-AMVVHIIESA-N
XLogP4.53
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 8-(benzylideneamino)-20-ethyl-20-hydroxy-10-methyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione with MolForge

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Related Compounds

20-ethyl-7,20-dihydroxy-10-methyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione
CID 46839093
10-[(dimethylamino)methyl]-20-ethyl-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione
CID 70248016
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
(20R)-7-amino-20-ethyl-8-fluoro-20-hydroxy-10-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione
CID 10004786
(20R)-20-ethyl-6-fluoro-20-hydroxy-10-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione
CID 10026884
10-[[4-(5-acetyl-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenyl]iminomethyl]-20-ethyl-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione
CID 56593461
(20R)-20-ethyl-6,7-difluoro-20-hydroxy-10-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione
CID 10004924
[(20R)-20-ethyl-20-hydroxy-10-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl] dihexadecyl phosphate
CID 46888026
(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
5-ethyl-5-hydroxy-8-oxa-12,19,26-triazahexacyclo[12.12.0.02,12.04,10.016,25.018,23]hexacosa-1(14),2,4(10),15,17,19,21,23,25-nonaene-7,11-dione
CID 57298582
(19S)-19-ethyl-10-[(E)-hydrazinylidenemethyl]-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 15916820
20-ethyl-6-fluoro-20-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione
CID 10500818

Frequently Asked Questions

What is the IUPAC name of 8-(benzylideneamino)-20-ethyl-20-hydroxy-10-methyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione?
The IUPAC name of 8-(benzylideneamino)-20-ethyl-20-hydroxy-10-methyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione (CID 53392997) is 8-(benzylideneamino)-20-ethyl-20-hydroxy-10-methyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione.
What is the SMILES notation for 8-(benzylideneamino)-20-ethyl-20-hydroxy-10-methyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione?
The canonical SMILES for 8-(benzylideneamino)-20-ethyl-20-hydroxy-10-methyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione is CCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc(/N=C/c3ccccc3)c1c2C.
What is the InChIKey of 8-(benzylideneamino)-20-ethyl-20-hydroxy-10-methyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione?
The InChIKey is NCJYJXXLXNPIOM-AMVVHIIESA-N. The full InChI is InChI=1S/C29H25N3O4/c1-3-29(35)13-25(33)36-16-20-21(29)12-24-27-19(15-32(24)28(20)34)17(2)26-22(10-7-11-23(26)31-27)30-14-18-8-5-4-6-9-18/h4-12,14,35H,3,13,15-16H2,1-2H3/b30-14+.
What are the key properties of 8-(benzylideneamino)-20-ethyl-20-hydroxy-10-methyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione?
8-(benzylideneamino)-20-ethyl-20-hydroxy-10-methyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione has a molecular weight of 479.54 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzylideneamino)-20-ethyl-20-hydroxy-10-methyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione is sourced from PubChem (CID 53392997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).