(10R,11S,15S,16S)-13-(4-acetylphenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C29H30N2O4 — CID 40936868

IUPAC(10R,11S,15S,16S)-13-(4-acetylphenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESCC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@H](C(=O)C(C)(C)C)N2c4ccc(C)cc4C(C)=C[C@H]32)cc1
InChIInChI=1S/C29H30N2O4/c1-15-7-12-21-20(13-15)16(2)14-22-23-24(25(31(21)22)26(33)29(4,5)6)28(35)30(27(23)34)19-10-8-18(9-11-19)17(3)32/h7-14,22-25H,1-6H3/t22-,23-,24+,25+/m1/s1
InChIKeyVHMHDMNGCKSVOH-NGSHPTGOSA-N
MW470.57 g/mol
LogP4.59
Rot. Bonds3

About (10R,11S,15S,16S)-13-(4-acetylphenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

(10R,11S,15S,16S)-13-(4-acetylphenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 40936868) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is (10R,11S,15S,16S)-13-(4-acetylphenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

Compound Name(10R,11S,15S,16S)-13-(4-acetylphenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
PubChem CID40936868
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name(10R,11S,15S,16S)-13-(4-acetylphenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESCC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@H](C(=O)C(C)(C)C)N2c4ccc(C)cc4C(C)=C[C@H]32)cc1
InChIInChI=1S/C29H30N2O4/c1-15-7-12-21-20(13-15)16(2)14-22-23-24(25(31(21)22)26(33)29(4,5)6)28(35)30(27(23)34)19-10-8-18(9-11-19)17(3)32/h7-14,22-25H,1-6H3/t22-,23-,24+,25+/m1/s1
InChIKeyVHMHDMNGCKSVOH-NGSHPTGOSA-N
XLogP4.59
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (10R,11S,15S,16S)-13-(4-acetylphenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione 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

(10R,11S,15R,16S)-13-(4-chlorophenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 6589092
(10R,11R,15R,16S)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124825908
methyl 2-[(10S,11R,15S,16R)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]benzoate
CID 51574601
(10R,11R,15S,16R)-16-(2,2-dimethylpropanoyl)-13-(4-methylphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124812993
(10R,11R,15S,16S)-16-(2,2-dimethylpropanoyl)-13-(2-methoxyethyl)-8-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124773627
(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
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
(10S,11R,15S,16R)-13-[(2S)-butan-2-yl]-5,8-dimethyl-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124771485
(10S,11R,15S,16R)-13-(2-methoxyethyl)-5,8-dimethyl-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124771634
(10R,11R,15S,16R)-13-butyl-5,8-dimethyl-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 98446863
(10R,11S,15R,16R)-13-[(2S)-butan-2-yl]-5,8-dimethyl-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 98446593
(1S,2R,6S,7R)-4-(2,4-dimethylphenyl)-7-(2,2-dimethylpropanoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 11906823

Frequently Asked Questions

What is the IUPAC name of (10R,11S,15S,16S)-13-(4-acetylphenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The IUPAC name of (10R,11S,15S,16S)-13-(4-acetylphenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 40936868) is (10R,11S,15S,16S)-13-(4-acetylphenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.
What is the SMILES notation for (10R,11S,15S,16S)-13-(4-acetylphenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The canonical SMILES for (10R,11S,15S,16S)-13-(4-acetylphenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is CC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@H](C(=O)C(C)(C)C)N2c4ccc(C)cc4C(C)=C[C@H]32)cc1.
What is the InChIKey of (10R,11S,15S,16S)-13-(4-acetylphenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The InChIKey is VHMHDMNGCKSVOH-NGSHPTGOSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-15-7-12-21-20(13-15)16(2)14-22-23-24(25(31(21)22)26(33)29(4,5)6)28(35)30(27(23)34)19-10-8-18(9-11-19)17(3)32/h7-14,22-25H,1-6H3/t22-,23-,24+,25+/m1/s1.
What are the key properties of (10R,11S,15S,16S)-13-(4-acetylphenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
(10R,11S,15S,16S)-13-(4-acetylphenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 470.57 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11S,15S,16S)-13-(4-acetylphenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 40936868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).