(1S,13R,15S)-8-methoxy-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione

C22H25N3O3 — CID 102150276

IUPAC(1S,13R,15S)-8-methoxy-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione
SMILESCOc1cccc2c3c([nH]c12)C(C)(C)[C@H]1C[C@]24CCCN2C(=O)[C@@]1(C3)NC4=O
InChIInChI=1S/C22H25N3O3/c1-20(2)15-11-21-8-5-9-25(21)19(27)22(15,24-18(21)26)10-13-12-6-4-7-14(28-3)16(12)23-17(13)20/h4,6-7,15,23H,5,8-11H2,1-3H3,(H,24,26)/t15-,21+,22+/m1/s1
InChIKeyKDCRGGYYZBNWRK-YDFBLROQSA-N
MW379.46 g/mol
LogP2.26
Rot. Bonds1

About (1S,13R,15S)-8-methoxy-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione

(1S,13R,15S)-8-methoxy-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione (PubChem CID 102150276) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (1S,13R,15S)-8-methoxy-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione.

Molecular Properties

Compound Name(1S,13R,15S)-8-methoxy-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione
PubChem CID102150276
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(1S,13R,15S)-8-methoxy-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione
SMILESCOc1cccc2c3c([nH]c12)C(C)(C)[C@H]1C[C@]24CCCN2C(=O)[C@@]1(C3)NC4=O
InChIInChI=1S/C22H25N3O3/c1-20(2)15-11-21-8-5-9-25(21)19(27)22(15,24-18(21)26)10-13-12-6-4-7-14(28-3)16(12)23-17(13)20/h4,6-7,15,23H,5,8-11H2,1-3H3,(H,24,26)/t15-,21+,22+/m1/s1
InChIKeyKDCRGGYYZBNWRK-YDFBLROQSA-N
XLogP2.26
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,13R,15S)-8-methoxy-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,13R,15S)-8-methoxy-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione?
The IUPAC name of (1S,13R,15S)-8-methoxy-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione (CID 102150276) is (1S,13R,15S)-8-methoxy-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione.
What is the SMILES notation for (1S,13R,15S)-8-methoxy-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione?
The canonical SMILES for (1S,13R,15S)-8-methoxy-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione is COc1cccc2c3c([nH]c12)C(C)(C)[C@H]1C[C@]24CCCN2C(=O)[C@@]1(C3)NC4=O.
What is the InChIKey of (1S,13R,15S)-8-methoxy-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione?
The InChIKey is KDCRGGYYZBNWRK-YDFBLROQSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-20(2)15-11-21-8-5-9-25(21)19(27)22(15,24-18(21)26)10-13-12-6-4-7-14(28-3)16(12)23-17(13)20/h4,6-7,15,23H,5,8-11H2,1-3H3,(H,24,26)/t15-,21+,22+/m1/s1.
What are the key properties of (1S,13R,15S)-8-methoxy-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione?
(1S,13R,15S)-8-methoxy-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione has a molecular weight of 379.46 g/mol, XLogP of 2.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R,15S)-8-methoxy-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione is sourced from PubChem (CID 102150276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).