N-[(1R,5S)-8-(2,4-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide

C22H25N3O4 — CID 91912256

IUPACN-[(1R,5S)-8-(2,4-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
SMILESCOc1ccc(C(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2ccncc2)C3)c(OC)c1
InChIInChI=1S/C22H25N3O4/c1-28-18-5-6-19(20(13-18)29-2)22(27)25-16-3-4-17(25)12-15(11-16)24-21(26)14-7-9-23-10-8-14/h5-10,13,15-17H,3-4,11-12H2,1-2H3,(H,24,26)/t15?,16-,17+
InChIKeyNRBXHDCWNIMCLL-ALOPSCKCSA-N
MW395.46 g/mol
LogP2.66
Rot. Bonds5

About N-[(1R,5S)-8-(2,4-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide

N-[(1R,5S)-8-(2,4-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide (PubChem CID 91912256) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[(1R,5S)-8-(2,4-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S)-8-(2,4-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
PubChem CID91912256
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC NameN-[(1R,5S)-8-(2,4-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
SMILESCOc1ccc(C(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2ccncc2)C3)c(OC)c1
InChIInChI=1S/C22H25N3O4/c1-28-18-5-6-19(20(13-18)29-2)22(27)25-16-3-4-17(25)12-15(11-16)24-21(26)14-7-9-23-10-8-14/h5-10,13,15-17H,3-4,11-12H2,1-2H3,(H,24,26)/t15?,16-,17+
InChIKeyNRBXHDCWNIMCLL-ALOPSCKCSA-N
XLogP2.66
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-8-(2,4-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(1R,5S)-8-(2,4-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide (CID 91912256) is N-[(1R,5S)-8-(2,4-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(1R,5S)-8-(2,4-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(1R,5S)-8-(2,4-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide is COc1ccc(C(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2ccncc2)C3)c(OC)c1.
What is the InChIKey of N-[(1R,5S)-8-(2,4-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide?
The InChIKey is NRBXHDCWNIMCLL-ALOPSCKCSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-28-18-5-6-19(20(13-18)29-2)22(27)25-16-3-4-17(25)12-15(11-16)24-21(26)14-7-9-23-10-8-14/h5-10,13,15-17H,3-4,11-12H2,1-2H3,(H,24,26)/t15?,16-,17+.
What are the key properties of N-[(1R,5S)-8-(2,4-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide?
N-[(1R,5S)-8-(2,4-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-8-(2,4-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 91912256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).