[4-[(10R,11R,15S,16R)-16-acetyl-5-methoxy-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate

C25H22N2O6 — CID 124773794

IUPAC[4-[(10R,11R,15S,16R)-16-acetyl-5-methoxy-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate
SMILESCOc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]3[C@H](C(C)=O)N21
InChIInChI=1S/C25H22N2O6/c1-13(28)23-22-21(20-10-4-15-12-18(32-3)9-11-19(15)27(20)23)24(30)26(25(22)31)16-5-7-17(8-6-16)33-14(2)29/h4-12,20-23H,1-3H3/t20-,21+,22+,23+/m1/s1
InChIKeyOHJZXWILKAGHBT-LDVJMBRRSA-N
MW446.46 g/mol
LogP2.60
Rot. Bonds4

About [4-[(10R,11R,15S,16R)-16-acetyl-5-methoxy-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate

[4-[(10R,11R,15S,16R)-16-acetyl-5-methoxy-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate (PubChem CID 124773794) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is [4-[(10R,11R,15S,16R)-16-acetyl-5-methoxy-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(10R,11R,15S,16R)-16-acetyl-5-methoxy-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate
PubChem CID124773794
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Name[4-[(10R,11R,15S,16R)-16-acetyl-5-methoxy-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate
SMILESCOc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]3[C@H](C(C)=O)N21
InChIInChI=1S/C25H22N2O6/c1-13(28)23-22-21(20-10-4-15-12-18(32-3)9-11-19(15)27(20)23)24(30)26(25(22)31)16-5-7-17(8-6-16)33-14(2)29/h4-12,20-23H,1-3H3/t20-,21+,22+,23+/m1/s1
InChIKeyOHJZXWILKAGHBT-LDVJMBRRSA-N
XLogP2.60
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[(10R,11R,15S,16R)-16-acetyl-5-methoxy-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(10S,11R,15S,16R)-16-acetyl-5-methoxy-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124770969
(10S,11R,15S,16R)-16-acetyl-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 7394410
(10R,11S,15S,16R)-16-(2,2-dimethylpropanoyl)-13-(4-fluorophenyl)-5-methoxy-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 98451904
[4-[(10S,11S,15R,16S)-13-(4-acetyloxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate
CID 100845746
[4-[(10R,11R,15R,16S)-16-(4-chlorobenzoyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate
CID 6585218
[4-[(10S,11S,15R,16S)-16-(4-chlorobenzoyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate
CID 51443745
16-(4-methoxybenzoyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3272272
16-(2,2-dimethylpropanoyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3800679
16-acetyl-13-(4-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3735511
[4-[(10R,11R,15R,16S)-13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate
CID 124894872
(10S,11R,15S,16S)-16-(3,4-dimethoxybenzoyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124818436
16-(4-chlorobenzoyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3824072

Frequently Asked Questions

What is the IUPAC name of [4-[(10R,11R,15S,16R)-16-acetyl-5-methoxy-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate?
The IUPAC name of [4-[(10R,11R,15S,16R)-16-acetyl-5-methoxy-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate (CID 124773794) is [4-[(10R,11R,15S,16R)-16-acetyl-5-methoxy-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate.
What is the SMILES notation for [4-[(10R,11R,15S,16R)-16-acetyl-5-methoxy-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate?
The canonical SMILES for [4-[(10R,11R,15S,16R)-16-acetyl-5-methoxy-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate is COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]3[C@H](C(C)=O)N21.
What is the InChIKey of [4-[(10R,11R,15S,16R)-16-acetyl-5-methoxy-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate?
The InChIKey is OHJZXWILKAGHBT-LDVJMBRRSA-N. The full InChI is InChI=1S/C25H22N2O6/c1-13(28)23-22-21(20-10-4-15-12-18(32-3)9-11-19(15)27(20)23)24(30)26(25(22)31)16-5-7-17(8-6-16)33-14(2)29/h4-12,20-23H,1-3H3/t20-,21+,22+,23+/m1/s1.
What are the key properties of [4-[(10R,11R,15S,16R)-16-acetyl-5-methoxy-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate?
[4-[(10R,11R,15S,16R)-16-acetyl-5-methoxy-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate has a molecular weight of 446.46 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(10R,11R,15S,16R)-16-acetyl-5-methoxy-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate is sourced from PubChem (CID 124773794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).