(1S,11S,12R,16S)-14-(4-acetylphenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C30H24N2O5 — CID 6356275

IUPAC(1S,11S,12R,16S)-14-(4-acetylphenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN23)cc1
InChIInChI=1S/C30H24N2O5/c1-17(33)18-7-11-21(12-8-18)32-29(35)24-25(30(32)36)27(28(34)20-9-13-22(37-2)14-10-20)31-16-15-19-5-3-4-6-23(19)26(24)31/h3-16,24-27H,1-2H3/t24-,25+,26+,27-/m0/s1
InChIKeyZFIHZNNPTQHUGB-YAOOYPAMSA-N
MW492.53 g/mol
LogP4.30
Rot. Bonds5

About (1S,11S,12R,16S)-14-(4-acetylphenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1S,11S,12R,16S)-14-(4-acetylphenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 6356275) has the molecular formula C30H24N2O5 and a molecular weight of 492.53 g/mol. Its IUPAC name is (1S,11S,12R,16S)-14-(4-acetylphenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

Compound Name(1S,11S,12R,16S)-14-(4-acetylphenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID6356275
Molecular FormulaC30H24N2O5
Molecular Weight492.53 g/mol
Exact Mass492.17
IUPAC Name(1S,11S,12R,16S)-14-(4-acetylphenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN23)cc1
InChIInChI=1S/C30H24N2O5/c1-17(33)18-7-11-21(12-8-18)32-29(35)24-25(30(32)36)27(28(34)20-9-13-22(37-2)14-10-20)31-16-15-19-5-3-4-6-23(19)26(24)31/h3-16,24-27H,1-2H3/t24-,25+,26+,27-/m0/s1
InChIKeyZFIHZNNPTQHUGB-YAOOYPAMSA-N
XLogP4.30
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,11S,12R,16S)-14-(4-acetylphenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione with MolForge

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Related Compounds

[4-[(1S,11S,12S,16S)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate
CID 41020490
(1S,11R,12S,16S)-14-(4-bromophenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98453750
(1S,11R,12S,16S)-11-(4-methoxybenzoyl)-14-(4-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 41035186
(1S,11R,12R,16S)-11-acetyl-14-(4-acetylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 11874198
[4-[(1S,11S,12S,16S)-14-(4-bromophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate
CID 98222224
(1R,11S,12R,16R)-14-(4-acetylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 98225305
(1R,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98450923
14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide;propan-2-ol
CID 44655813
(1R,11S,12R,16R)-11-(3,4-dimethoxybenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98195472
11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3721598
(1R,11S,12R,16S)-11-(4-chlorobenzoyl)-14-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 41033162
(1S,11S,12R,16R)-14-(4-chlorophenyl)-11-(3,4-dimethoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124798681

Frequently Asked Questions

What is the IUPAC name of (1S,11S,12R,16S)-14-(4-acetylphenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The IUPAC name of (1S,11S,12R,16S)-14-(4-acetylphenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 6356275) is (1S,11S,12R,16S)-14-(4-acetylphenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.
What is the SMILES notation for (1S,11S,12R,16S)-14-(4-acetylphenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The canonical SMILES for (1S,11S,12R,16S)-14-(4-acetylphenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN23)cc1.
What is the InChIKey of (1S,11S,12R,16S)-14-(4-acetylphenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The InChIKey is ZFIHZNNPTQHUGB-YAOOYPAMSA-N. The full InChI is InChI=1S/C30H24N2O5/c1-17(33)18-7-11-21(12-8-18)32-29(35)24-25(30(32)36)27(28(34)20-9-13-22(37-2)14-10-20)31-16-15-19-5-3-4-6-23(19)26(24)31/h3-16,24-27H,1-2H3/t24-,25+,26+,27-/m0/s1.
What are the key properties of (1S,11S,12R,16S)-14-(4-acetylphenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
(1S,11S,12R,16S)-14-(4-acetylphenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 492.53 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S,12R,16S)-14-(4-acetylphenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 6356275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).