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

C16H21N3O3 — CID 110876575

IUPACN-[(1R,5S)-8-(2-methoxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
SMILESCOCC(=O)N1[C@@H]2CC[C@H]1CC(NC(=O)c1ccncc1)C2
InChIInChI=1S/C16H21N3O3/c1-22-10-15(20)19-13-2-3-14(19)9-12(8-13)18-16(21)11-4-6-17-7-5-11/h4-7,12-14H,2-3,8-10H2,1H3,(H,18,21)/t12?,13-,14+
InChIKeyREACNHXLNLUHFH-AGUYFDCRSA-N
MW303.36 g/mol
LogP0.98
Rot. Bonds4

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

N-[(1R,5S)-8-(2-methoxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide (PubChem CID 110876575) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is N-[(1R,5S)-8-(2-methoxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S)-8-(2-methoxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
PubChem CID110876575
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC NameN-[(1R,5S)-8-(2-methoxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
SMILESCOCC(=O)N1[C@@H]2CC[C@H]1CC(NC(=O)c1ccncc1)C2
InChIInChI=1S/C16H21N3O3/c1-22-10-15(20)19-13-2-3-14(19)9-12(8-13)18-16(21)11-4-6-17-7-5-11/h4-7,12-14H,2-3,8-10H2,1H3,(H,18,21)/t12?,13-,14+
InChIKeyREACNHXLNLUHFH-AGUYFDCRSA-N
XLogP0.98
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-8-(2-methoxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(1R,5S)-8-(2-methoxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide (CID 110876575) is N-[(1R,5S)-8-(2-methoxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(1R,5S)-8-(2-methoxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(1R,5S)-8-(2-methoxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide is COCC(=O)N1[C@@H]2CC[C@H]1CC(NC(=O)c1ccncc1)C2.
What is the InChIKey of N-[(1R,5S)-8-(2-methoxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide?
The InChIKey is REACNHXLNLUHFH-AGUYFDCRSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-22-10-15(20)19-13-2-3-14(19)9-12(8-13)18-16(21)11-4-6-17-7-5-11/h4-7,12-14H,2-3,8-10H2,1H3,(H,18,21)/t12?,13-,14+.
What are the key properties of N-[(1R,5S)-8-(2-methoxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide?
N-[(1R,5S)-8-(2-methoxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide has a molecular weight of 303.36 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-8-(2-methoxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 110876575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).