(1S,4R,8R)-9-[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C23H26N4O3 — CID 154818127

IUPAC(1S,4R,8R)-9-[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCN(CC(=O)N1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13)Cc1ccccn1
InChIInChI=1S/C23H26N4O3/c1-25(14-18-9-5-6-11-24-18)15-22(29)26-12-10-23-20(26)13-21(28)27(23)19(16-30-23)17-7-3-2-4-8-17/h2-9,11,19-20H,10,12-16H2,1H3/t19-,20+,23-/m0/s1
InChIKeyWNCCKHVKEWXBMN-MZKRTTBSSA-N
MW406.49 g/mol
LogP1.81
Rot. Bonds5

About (1S,4R,8R)-9-[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-9-[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154818127) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is (1S,4R,8R)-9-[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-9-[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154818127
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name(1S,4R,8R)-9-[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCN(CC(=O)N1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13)Cc1ccccn1
InChIInChI=1S/C23H26N4O3/c1-25(14-18-9-5-6-11-24-18)15-22(29)26-12-10-23-20(26)13-21(28)27(23)19(16-30-23)17-7-3-2-4-8-17/h2-9,11,19-20H,10,12-16H2,1H3/t19-,20+,23-/m0/s1
InChIKeyWNCCKHVKEWXBMN-MZKRTTBSSA-N
XLogP1.81
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,4R,8R)-9-[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-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 (1S,4R,8R)-9-[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-9-[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154818127) is (1S,4R,8R)-9-[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-9-[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-9-[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is CN(CC(=O)N1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13)Cc1ccccn1.
What is the InChIKey of (1S,4R,8R)-9-[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is WNCCKHVKEWXBMN-MZKRTTBSSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-25(14-18-9-5-6-11-24-18)15-22(29)26-12-10-23-20(26)13-21(28)27(23)19(16-30-23)17-7-3-2-4-8-17/h2-9,11,19-20H,10,12-16H2,1H3/t19-,20+,23-/m0/s1.
What are the key properties of (1S,4R,8R)-9-[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 406.49 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-9-[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154818127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).