N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(6-methylpyridazin-3-yl)benzamide

C23H27N5O2 — CID 150123270

IUPACN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(6-methylpyridazin-3-yl)benzamide
SMILESCc1ccc(-c2ccc(C(=O)N[C@@H]3C[C@@H]4CC[C@H]3N4C#N)cc2OCC(C)C)nn1
InChIInChI=1S/C23H27N5O2/c1-14(2)12-30-22-10-16(5-7-18(22)19-8-4-15(3)26-27-19)23(29)25-20-11-17-6-9-21(20)28(17)13-24/h4-5,7-8,10,14,17,20-21H,6,9,11-12H2,1-3H3,(H,25,29)/t17-,20+,21+/m0/s1
InChIKeyDZROPRDNUJPKJP-IOMROCGXSA-N
MW405.50 g/mol
LogP3.30
Rot. Bonds6

About N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(6-methylpyridazin-3-yl)benzamide

N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(6-methylpyridazin-3-yl)benzamide (PubChem CID 150123270) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(6-methylpyridazin-3-yl)benzamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(6-methylpyridazin-3-yl)benzamide
PubChem CID150123270
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(6-methylpyridazin-3-yl)benzamide
SMILESCc1ccc(-c2ccc(C(=O)N[C@@H]3C[C@@H]4CC[C@H]3N4C#N)cc2OCC(C)C)nn1
InChIInChI=1S/C23H27N5O2/c1-14(2)12-30-22-10-16(5-7-18(22)19-8-4-15(3)26-27-19)23(29)25-20-11-17-6-9-21(20)28(17)13-24/h4-5,7-8,10,14,17,20-21H,6,9,11-12H2,1-3H3,(H,25,29)/t17-,20+,21+/m0/s1
InChIKeyDZROPRDNUJPKJP-IOMROCGXSA-N
XLogP3.30
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(6-methylpyridazin-3-yl)benzamide with MolForge

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Related Compounds

N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
CID 91972003
US10022354, Example 136
CID 121279668
N-[1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-3-[[4-(6-methoxypyridazin-3-yl)benzoyl]-methylamino]-N-methylpyrrolidine-1-carboxamide
CID 44389521
US11572374, Example 20-65
CID 149668560
US11572374, Example 20-69
CID 150179430
US11572374, Example 20-76
CID 150200262
US11572374, Example 9-4
CID 150602712
US11572374, Example 20-75
CID 162690600
US11572374, Example 20-64
CID 162690649
US11572374, Example 20-67
CID 162690719
US11572374, Example 9-2
CID 162690838
US11572374, Example 9-3
CID 162690924

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(6-methylpyridazin-3-yl)benzamide?
The IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(6-methylpyridazin-3-yl)benzamide (CID 150123270) is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(6-methylpyridazin-3-yl)benzamide.
What is the SMILES notation for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(6-methylpyridazin-3-yl)benzamide?
The canonical SMILES for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(6-methylpyridazin-3-yl)benzamide is Cc1ccc(-c2ccc(C(=O)N[C@@H]3C[C@@H]4CC[C@H]3N4C#N)cc2OCC(C)C)nn1.
What is the InChIKey of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(6-methylpyridazin-3-yl)benzamide?
The InChIKey is DZROPRDNUJPKJP-IOMROCGXSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-14(2)12-30-22-10-16(5-7-18(22)19-8-4-15(3)26-27-19)23(29)25-20-11-17-6-9-21(20)28(17)13-24/h4-5,7-8,10,14,17,20-21H,6,9,11-12H2,1-3H3,(H,25,29)/t17-,20+,21+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(6-methylpyridazin-3-yl)benzamide?
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(6-methylpyridazin-3-yl)benzamide has a molecular weight of 405.50 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(6-methylpyridazin-3-yl)benzamide is sourced from PubChem (CID 150123270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).