4-[(1R,5S)-3-(1H-imidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;hydrochloride

C19H26ClN5O2 — CID 139368147

IUPAC4-[(1R,5S)-3-(1H-imidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;hydrochloride
SMILESCOC1(c2ccnc(C(N)=O)c2)[C@@H]2CCC[C@H]1CN(Cc1ncc[nH]1)C2.Cl
InChIInChI=1S/C19H25N5O2.ClH/c1-26-19(13-5-6-21-16(9-13)18(20)25)14-3-2-4-15(19)11-24(10-14)12-17-22-7-8-23-17;/h5-9,14-15H,2-4,10-12H2,1H3,(H2,20,25)(H,22,23);1H/t14-,15+,19?;
InChIKeyFXRONGUNHUGLON-ILFLUADPSA-N
MW391.90 g/mol
LogP2.10
Rot. Bonds5

About 4-[(1R,5S)-3-(1H-imidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;hydrochloride

4-[(1R,5S)-3-(1H-imidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;hydrochloride (PubChem CID 139368147) has the molecular formula C19H26ClN5O2 and a molecular weight of 391.90 g/mol. Its IUPAC name is 4-[(1R,5S)-3-(1H-imidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[(1R,5S)-3-(1H-imidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;hydrochloride
PubChem CID139368147
Molecular FormulaC19H26ClN5O2
Molecular Weight391.90 g/mol
Exact Mass391.18
IUPAC Name4-[(1R,5S)-3-(1H-imidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;hydrochloride
SMILESCOC1(c2ccnc(C(N)=O)c2)[C@@H]2CCC[C@H]1CN(Cc1ncc[nH]1)C2.Cl
InChIInChI=1S/C19H25N5O2.ClH/c1-26-19(13-5-6-21-16(9-13)18(20)25)14-3-2-4-15(19)11-24(10-14)12-17-22-7-8-23-17;/h5-9,14-15H,2-4,10-12H2,1H3,(H2,20,25)(H,22,23);1H/t14-,15+,19?;
InChIKeyFXRONGUNHUGLON-ILFLUADPSA-N
XLogP2.10
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-3-(1H-imidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;hydrochloride?
The IUPAC name of 4-[(1R,5S)-3-(1H-imidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;hydrochloride (CID 139368147) is 4-[(1R,5S)-3-(1H-imidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;hydrochloride.
What is the SMILES notation for 4-[(1R,5S)-3-(1H-imidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;hydrochloride?
The canonical SMILES for 4-[(1R,5S)-3-(1H-imidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;hydrochloride is COC1(c2ccnc(C(N)=O)c2)[C@@H]2CCC[C@H]1CN(Cc1ncc[nH]1)C2.Cl.
What is the InChIKey of 4-[(1R,5S)-3-(1H-imidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;hydrochloride?
The InChIKey is FXRONGUNHUGLON-ILFLUADPSA-N. The full InChI is InChI=1S/C19H25N5O2.ClH/c1-26-19(13-5-6-21-16(9-13)18(20)25)14-3-2-4-15(19)11-24(10-14)12-17-22-7-8-23-17;/h5-9,14-15H,2-4,10-12H2,1H3,(H2,20,25)(H,22,23);1H/t14-,15+,19?;.
What are the key properties of 4-[(1R,5S)-3-(1H-imidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;hydrochloride?
4-[(1R,5S)-3-(1H-imidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;hydrochloride has a molecular weight of 391.90 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-3-(1H-imidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;hydrochloride is sourced from PubChem (CID 139368147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).