1-[6-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one;hydrochloride

C21H33ClN4O — CID 67404006

IUPAC1-[6-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one;hydrochloride
SMILESCN1CCC(CCC(=O)c2ccc(N3[C@@H]4CC[C@H]3CC(N)C4)nc2)CC1.Cl
InChIInChI=1S/C21H32N4O.ClH/c1-24-10-8-15(9-11-24)2-6-20(26)16-3-7-21(23-14-16)25-18-4-5-19(25)13-17(22)12-18;/h3,7,14-15,17-19H,2,4-6,8-13,22H2,1H3;1H/t17?,18-,19+;
InChIKeyPIORGRLCXIISHD-HVHYJLQISA-N
MW392.98 g/mol
LogP3.27
Rot. Bonds5

About 1-[6-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one;hydrochloride

1-[6-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one;hydrochloride (PubChem CID 67404006) has the molecular formula C21H33ClN4O and a molecular weight of 392.98 g/mol. Its IUPAC name is 1-[6-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[6-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one;hydrochloride
PubChem CID67404006
Molecular FormulaC21H33ClN4O
Molecular Weight392.98 g/mol
Exact Mass392.23
IUPAC Name1-[6-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one;hydrochloride
SMILESCN1CCC(CCC(=O)c2ccc(N3[C@@H]4CC[C@H]3CC(N)C4)nc2)CC1.Cl
InChIInChI=1S/C21H32N4O.ClH/c1-24-10-8-15(9-11-24)2-6-20(26)16-3-7-21(23-14-16)25-18-4-5-19(25)13-17(22)12-18;/h3,7,14-15,17-19H,2,4-6,8-13,22H2,1H3;1H/t17?,18-,19+;
InChIKeyPIORGRLCXIISHD-HVHYJLQISA-N
XLogP3.27
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.98
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[6-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one;hydrochloride?
The IUPAC name of 1-[6-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one;hydrochloride (CID 67404006) is 1-[6-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[6-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[6-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one;hydrochloride is CN1CCC(CCC(=O)c2ccc(N3[C@@H]4CC[C@H]3CC(N)C4)nc2)CC1.Cl.
What is the InChIKey of 1-[6-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one;hydrochloride?
The InChIKey is PIORGRLCXIISHD-HVHYJLQISA-N. The full InChI is InChI=1S/C21H32N4O.ClH/c1-24-10-8-15(9-11-24)2-6-20(26)16-3-7-21(23-14-16)25-18-4-5-19(25)13-17(22)12-18;/h3,7,14-15,17-19H,2,4-6,8-13,22H2,1H3;1H/t17?,18-,19+;.
What are the key properties of 1-[6-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one;hydrochloride?
1-[6-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one;hydrochloride has a molecular weight of 392.98 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 67404006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).