N-(1-azabicyclo[2.2.2]octan-3-yl)-5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxamide;hydrochloride

C19H27ClN2O2 — CID 19769691

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxamide;hydrochloride
SMILESCl.O=C(NC1CN2CCC1CC2)c1cccc2c1C(O)CCCC2
InChIInChI=1S/C19H26N2O2.ClH/c22-17-7-2-1-4-14-5-3-6-15(18(14)17)19(23)20-16-12-21-10-8-13(16)9-11-21;/h3,5-6,13,16-17,22H,1-2,4,7-12H2,(H,20,23);1H
InChIKeyHZIXSIRSOVUSSS-UHFFFAOYSA-N
MW350.89 g/mol
LogP2.69
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxamide;hydrochloride

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxamide;hydrochloride (PubChem CID 19769691) has the molecular formula C19H27ClN2O2 and a molecular weight of 350.89 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxamide;hydrochloride
PubChem CID19769691
Molecular FormulaC19H27ClN2O2
Molecular Weight350.89 g/mol
Exact Mass350.18
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxamide;hydrochloride
SMILESCl.O=C(NC1CN2CCC1CC2)c1cccc2c1C(O)CCCC2
InChIInChI=1S/C19H26N2O2.ClH/c22-17-7-2-1-4-14-5-3-6-15(18(14)17)19(23)20-16-12-21-10-8-13(16)9-11-21;/h3,5-6,13,16-17,22H,1-2,4,7-12H2,(H,20,23);1H
InChIKeyHZIXSIRSOVUSSS-UHFFFAOYSA-N
XLogP2.69
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(1-azabicyclo[2.2.2]octan-3-yl)-5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxamide;hydrochloride with MolForge

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Related Compounds

2-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid
CID 11943384
2-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid
CID 11943472
(3-Endo)-8-[3-(4-piperidinylmethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 56896737
2-(hydroxymethyl)-N-(1-methylpiperidin-4-yl)benzamide
CID 18337116
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(hydroxymethyl)-2,3-dihydro-1H-indene-4-carboxamide
CID 18651162
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(hydroxymethyl)-2,3-dihydro-1H-indene-4-carboxamide
CID 18651163
2-(1-azabicyclo[2.2.2]octan-3-yl)-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one
CID 18987130
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxamide
CID 19769692
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(hydroxymethyl)-2,3-dihydro-1H-indene-4-carboxamide
CID 19769701
4-Benzamido-1-(4-phenyl-4-hydroxybutyl)piperidine
CID 21430565
1-[2-(1,2,3,4-Tetrahydro-6-naphthyl)-2-hydroxyethyl]-4-benzamido-piperidine
CID 21430592
(6R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one;hydrochloride
CID 22858916

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxamide;hydrochloride?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxamide;hydrochloride (CID 19769691) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxamide;hydrochloride?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxamide;hydrochloride is Cl.O=C(NC1CN2CCC1CC2)c1cccc2c1C(O)CCCC2.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxamide;hydrochloride?
The InChIKey is HZIXSIRSOVUSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2.ClH/c22-17-7-2-1-4-14-5-3-6-15(18(14)17)19(23)20-16-12-21-10-8-13(16)9-11-21;/h3,5-6,13,16-17,22H,1-2,4,7-12H2,(H,20,23);1H.
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxamide;hydrochloride?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxamide;hydrochloride has a molecular weight of 350.89 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxamide;hydrochloride is sourced from PubChem (CID 19769691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).