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

C25H30N2O3 — CID 7472344

IUPAC(1S,11S,12R,16S)-14-cyclohexyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12
InChIInChI=1S/C25H30N2O3/c1-25(2,3)22(28)21-19-18(20-17-12-8-7-9-15(17)13-14-26(20)21)23(29)27(24(19)30)16-10-5-4-6-11-16/h7-9,12-14,16,18-21H,4-6,10-11H2,1-3H3/t18-,19+,20+,21-/m0/s1
InChIKeyULNZVSBWMWLJBK-BQJUDKOJSA-N
MW406.53 g/mol
LogP3.95
Rot. Bonds2

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

(1S,11S,12R,16S)-14-cyclohexyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 7472344) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is (1S,11S,12R,16S)-14-cyclohexyl-11-(2,2-dimethylpropanoyl)-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-cyclohexyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID7472344
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name(1S,11S,12R,16S)-14-cyclohexyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12
InChIInChI=1S/C25H30N2O3/c1-25(2,3)22(28)21-19-18(20-17-12-8-7-9-15(17)13-14-26(20)21)23(29)27(24(19)30)16-10-5-4-6-11-16/h7-9,12-14,16,18-21H,4-6,10-11H2,1-3H3/t18-,19+,20+,21-/m0/s1
InChIKeyULNZVSBWMWLJBK-BQJUDKOJSA-N
XLogP3.95
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,11S,12R,16S)-14-cyclohexyl-11-(2,2-dimethylpropanoyl)-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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Frequently Asked Questions

What is the IUPAC name of (1S,11S,12R,16S)-14-cyclohexyl-11-(2,2-dimethylpropanoyl)-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-cyclohexyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 7472344) is (1S,11S,12R,16S)-14-cyclohexyl-11-(2,2-dimethylpropanoyl)-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-cyclohexyl-11-(2,2-dimethylpropanoyl)-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-cyclohexyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12.
What is the InChIKey of (1S,11S,12R,16S)-14-cyclohexyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The InChIKey is ULNZVSBWMWLJBK-BQJUDKOJSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-25(2,3)22(28)21-19-18(20-17-12-8-7-9-15(17)13-14-26(20)21)23(29)27(24(19)30)16-10-5-4-6-11-16/h7-9,12-14,16,18-21H,4-6,10-11H2,1-3H3/t18-,19+,20+,21-/m0/s1.
What are the key properties of (1S,11S,12R,16S)-14-cyclohexyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
(1S,11S,12R,16S)-14-cyclohexyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 406.53 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S,12R,16S)-14-cyclohexyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 7472344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).