1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;hydrochloride

C14H23ClN4O — CID 154900676

IUPAC1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;hydrochloride
SMILESCl.Cn1nccc1CCC(=O)N1[C@H]2CCNC[C@@H]1CC2
InChIInChI=1S/C14H22N4O.ClH/c1-17-11(7-9-16-17)4-5-14(19)18-12-2-3-13(18)10-15-8-6-12;/h7,9,12-13,15H,2-6,8,10H2,1H3;1H/t12-,13+;/m1./s1
InChIKeyOCTMCBCDTAAPSN-KZCZEQIWSA-N
MW298.82 g/mol
LogP1.13
Rot. Bonds3

About 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;hydrochloride

1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;hydrochloride (PubChem CID 154900676) has the molecular formula C14H23ClN4O and a molecular weight of 298.82 g/mol. Its IUPAC name is 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;hydrochloride
PubChem CID154900676
Molecular FormulaC14H23ClN4O
Molecular Weight298.82 g/mol
Exact Mass298.16
IUPAC Name1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;hydrochloride
SMILESCl.Cn1nccc1CCC(=O)N1[C@H]2CCNC[C@@H]1CC2
InChIInChI=1S/C14H22N4O.ClH/c1-17-11(7-9-16-17)4-5-14(19)18-12-2-3-13(18)10-15-8-6-12;/h7,9,12-13,15H,2-6,8,10H2,1H3;1H/t12-,13+;/m1./s1
InChIKeyOCTMCBCDTAAPSN-KZCZEQIWSA-N
XLogP1.13
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;hydrochloride?
The IUPAC name of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;hydrochloride (CID 154900676) is 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;hydrochloride is Cl.Cn1nccc1CCC(=O)N1[C@H]2CCNC[C@@H]1CC2.
What is the InChIKey of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;hydrochloride?
The InChIKey is OCTMCBCDTAAPSN-KZCZEQIWSA-N. The full InChI is InChI=1S/C14H22N4O.ClH/c1-17-11(7-9-16-17)4-5-14(19)18-12-2-3-13(18)10-15-8-6-12;/h7,9,12-13,15H,2-6,8,10H2,1H3;1H/t12-,13+;/m1./s1.
What are the key properties of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;hydrochloride?
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;hydrochloride has a molecular weight of 298.82 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 154900676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).