N-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-dimethylbenzamide

C24H26N4O2 — CID 155501645

IUPACN-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)NC[C@H]2[C@H]3CN(c4cc(C#N)ccn4)C[C@]34CC[C@H]2O4)c1C
InChIInChI=1S/C24H26N4O2/c1-15-4-3-5-18(16(15)2)23(29)27-12-19-20-13-28(14-24(20)8-6-21(19)30-24)22-10-17(11-25)7-9-26-22/h3-5,7,9-10,19-21H,6,8,12-14H2,1-2H3,(H,27,29)/t19-,20+,21+,24+/m0/s1
InChIKeyOORSKEKMJIFSTC-FBHSLPMESA-N
MW402.50 g/mol
LogP2.98
Rot. Bonds4

About N-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-dimethylbenzamide

N-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-dimethylbenzamide (PubChem CID 155501645) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-dimethylbenzamide
PubChem CID155501645
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC NameN-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)NC[C@H]2[C@H]3CN(c4cc(C#N)ccn4)C[C@]34CC[C@H]2O4)c1C
InChIInChI=1S/C24H26N4O2/c1-15-4-3-5-18(16(15)2)23(29)27-12-19-20-13-28(14-24(20)8-6-21(19)30-24)22-10-17(11-25)7-9-26-22/h3-5,7,9-10,19-21H,6,8,12-14H2,1-2H3,(H,27,29)/t19-,20+,21+,24+/m0/s1
InChIKeyOORSKEKMJIFSTC-FBHSLPMESA-N
XLogP2.98
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-dimethylbenzamide 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 N-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-dimethylbenzamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-dimethylbenzamide (CID 155501645) is N-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-dimethylbenzamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-dimethylbenzamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-dimethylbenzamide is Cc1cccc(C(=O)NC[C@H]2[C@H]3CN(c4cc(C#N)ccn4)C[C@]34CC[C@H]2O4)c1C.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-dimethylbenzamide?
The InChIKey is OORSKEKMJIFSTC-FBHSLPMESA-N. The full InChI is InChI=1S/C24H26N4O2/c1-15-4-3-5-18(16(15)2)23(29)27-12-19-20-13-28(14-24(20)8-6-21(19)30-24)22-10-17(11-25)7-9-26-22/h3-5,7,9-10,19-21H,6,8,12-14H2,1-2H3,(H,27,29)/t19-,20+,21+,24+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-dimethylbenzamide?
N-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-dimethylbenzamide has a molecular weight of 402.50 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-dimethylbenzamide is sourced from PubChem (CID 155501645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).