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

C19H26N2O2 — CID 19769692

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1cccc2c1C(O)CCCC2
InChIInChI=1S/C19H26N2O2/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)
InChIKeyVQXKUYQZRKUECS-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.27
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

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxamide (PubChem CID 19769692) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 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.

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
PubChem CID19769692
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1cccc2c1C(O)CCCC2
InChIInChI=1S/C19H26N2O2/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)
InChIKeyVQXKUYQZRKUECS-UHFFFAOYSA-N
XLogP2.27
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid
CID 11943384
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2-[(1S)-1-hydroxybut-3-enyl]-N-propan-2-ylbenzamide
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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
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CID 14340001
3-(hydroxymethyl)-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
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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

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?
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 (CID 19769692) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxamide.
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?
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 is 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?
The InChIKey is VQXKUYQZRKUECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/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).
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?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxamide has a molecular weight of 314.43 g/mol, XLogP of 2.27, 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 is sourced from PubChem (CID 19769692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).