1-[3-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene-3-carbonyl]azetidin-1-yl]ethanone

C25H38N4O2 — CID 133073864

IUPAC1-[3-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene-3-carbonyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(C(=O)N2Cc3ccccc3NCC[C@H]3CC[C@@H](C2)N3CCC(C)C)C1
InChIInChI=1S/C25H38N4O2/c1-18(2)11-13-29-22-8-9-23(29)17-28(25(31)21-15-27(16-21)19(3)30)14-20-6-4-5-7-24(20)26-12-10-22/h4-7,18,21-23,26H,8-17H2,1-3H3/t22-,23+/m1/s1
InChIKeyOXEDUVXYTDPERZ-PKTZIBPZSA-N
MW426.61 g/mol
LogP3.19
Rot. Bonds4

About 1-[3-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene-3-carbonyl]azetidin-1-yl]ethanone

1-[3-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene-3-carbonyl]azetidin-1-yl]ethanone (PubChem CID 133073864) has the molecular formula C25H38N4O2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 1-[3-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene-3-carbonyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene-3-carbonyl]azetidin-1-yl]ethanone
PubChem CID133073864
Molecular FormulaC25H38N4O2
Molecular Weight426.61 g/mol
Exact Mass426.30
IUPAC Name1-[3-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene-3-carbonyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(C(=O)N2Cc3ccccc3NCC[C@H]3CC[C@@H](C2)N3CCC(C)C)C1
InChIInChI=1S/C25H38N4O2/c1-18(2)11-13-29-22-8-9-23(29)17-28(25(31)21-15-27(16-21)19(3)30)14-20-6-4-5-7-24(20)26-12-10-22/h4-7,18,21-23,26H,8-17H2,1-3H3/t22-,23+/m1/s1
InChIKeyOXEDUVXYTDPERZ-PKTZIBPZSA-N
XLogP3.19
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene-3-carbonyl]azetidin-1-yl]ethanone 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 1-[3-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene-3-carbonyl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene-3-carbonyl]azetidin-1-yl]ethanone (CID 133073864) is 1-[3-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene-3-carbonyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene-3-carbonyl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene-3-carbonyl]azetidin-1-yl]ethanone is CC(=O)N1CC(C(=O)N2Cc3ccccc3NCC[C@H]3CC[C@@H](C2)N3CCC(C)C)C1.
What is the InChIKey of 1-[3-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene-3-carbonyl]azetidin-1-yl]ethanone?
The InChIKey is OXEDUVXYTDPERZ-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H38N4O2/c1-18(2)11-13-29-22-8-9-23(29)17-28(25(31)21-15-27(16-21)19(3)30)14-20-6-4-5-7-24(20)26-12-10-22/h4-7,18,21-23,26H,8-17H2,1-3H3/t22-,23+/m1/s1.
What are the key properties of 1-[3-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene-3-carbonyl]azetidin-1-yl]ethanone?
1-[3-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene-3-carbonyl]azetidin-1-yl]ethanone has a molecular weight of 426.61 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene-3-carbonyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 133073864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).