(1R,2S,8S,9S)-8-benzyl-11-(6-propan-2-ylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C25H32N4O — CID 164696022

IUPAC(1R,2S,8S,9S)-8-benzyl-11-(6-propan-2-ylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCC(C)c1ccc(N2C[C@H]3C[C@@H](C2)[C@H](Cc2ccccc2)N2C(=O)CCC[C@@H]32)nn1
InChIInChI=1S/C25H32N4O/c1-17(2)21-11-12-24(27-26-21)28-15-19-14-20(16-28)23(13-18-7-4-3-5-8-18)29-22(19)9-6-10-25(29)30/h3-5,7-8,11-12,17,19-20,22-23H,6,9-10,13-16H2,1-2H3/t19-,20+,22+,23+/m1/s1
InChIKeyXOAYTCREAPQNQU-VAPSRWTKSA-N
MW404.56 g/mol
LogP4.05
Rot. Bonds4

About (1R,2S,8S,9S)-8-benzyl-11-(6-propan-2-ylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-8-benzyl-11-(6-propan-2-ylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164696022) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-benzyl-11-(6-propan-2-ylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-benzyl-11-(6-propan-2-ylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164696022
Molecular FormulaC25H32N4O
Molecular Weight404.56 g/mol
Exact Mass404.26
IUPAC Name(1R,2S,8S,9S)-8-benzyl-11-(6-propan-2-ylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCC(C)c1ccc(N2C[C@H]3C[C@@H](C2)[C@H](Cc2ccccc2)N2C(=O)CCC[C@@H]32)nn1
InChIInChI=1S/C25H32N4O/c1-17(2)21-11-12-24(27-26-21)28-15-19-14-20(16-28)23(13-18-7-4-3-5-8-18)29-22(19)9-6-10-25(29)30/h3-5,7-8,11-12,17,19-20,22-23H,6,9-10,13-16H2,1-2H3/t19-,20+,22+,23+/m1/s1
InChIKeyXOAYTCREAPQNQU-VAPSRWTKSA-N
XLogP4.05
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,8S,9S)-8-benzyl-11-(6-propan-2-ylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one 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 (1R,2S,8S,9S)-8-benzyl-11-(6-propan-2-ylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-8-benzyl-11-(6-propan-2-ylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164696022) is (1R,2S,8S,9S)-8-benzyl-11-(6-propan-2-ylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-8-benzyl-11-(6-propan-2-ylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-8-benzyl-11-(6-propan-2-ylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CC(C)c1ccc(N2C[C@H]3C[C@@H](C2)[C@H](Cc2ccccc2)N2C(=O)CCC[C@@H]32)nn1.
What is the InChIKey of (1R,2S,8S,9S)-8-benzyl-11-(6-propan-2-ylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is XOAYTCREAPQNQU-VAPSRWTKSA-N. The full InChI is InChI=1S/C25H32N4O/c1-17(2)21-11-12-24(27-26-21)28-15-19-14-20(16-28)23(13-18-7-4-3-5-8-18)29-22(19)9-6-10-25(29)30/h3-5,7-8,11-12,17,19-20,22-23H,6,9-10,13-16H2,1-2H3/t19-,20+,22+,23+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-benzyl-11-(6-propan-2-ylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-benzyl-11-(6-propan-2-ylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 404.56 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-8-benzyl-11-(6-propan-2-ylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164696022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).