N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide;hydrochloride

C15H19ClN4O — CID 10380472

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide;hydrochloride
SMILESCl.O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12
InChIInChI=1S/C15H18N4O.ClH/c20-15(14-11-3-1-2-4-12(11)17-18-14)16-13-9-19-7-5-10(13)6-8-19;/h1-4,10,13H,5-9H2,(H,16,20)(H,17,18);1H/t13-;/m1./s1
InChIKeyCMRLNEYJEPELSM-BTQNPOSSSA-N
MW306.80 g/mol
LogP1.81
Rot. Bonds2

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide;hydrochloride

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide;hydrochloride (PubChem CID 10380472) has the molecular formula C15H19ClN4O and a molecular weight of 306.80 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide;hydrochloride
PubChem CID10380472
Molecular FormulaC15H19ClN4O
Molecular Weight306.80 g/mol
Exact Mass306.12
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide;hydrochloride
SMILESCl.O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12
InChIInChI=1S/C15H18N4O.ClH/c20-15(14-11-3-1-2-4-12(11)17-18-14)16-13-9-19-7-5-10(13)6-8-19;/h1-4,10,13H,5-9H2,(H,16,20)(H,17,18);1H/t13-;/m1./s1
InChIKeyCMRLNEYJEPELSM-BTQNPOSSSA-N
XLogP1.81
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide;hydrochloride?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide;hydrochloride (CID 10380472) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide;hydrochloride?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide;hydrochloride is Cl.O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide;hydrochloride?
The InChIKey is CMRLNEYJEPELSM-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H18N4O.ClH/c20-15(14-11-3-1-2-4-12(11)17-18-14)16-13-9-19-7-5-10(13)6-8-19;/h1-4,10,13H,5-9H2,(H,16,20)(H,17,18);1H/t13-;/m1./s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide;hydrochloride?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide;hydrochloride has a molecular weight of 306.80 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 10380472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).