N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(hydroxymethyl)-2,3-dihydro-1H-indene-4-carboxamide

C18H24N2O2 — CID 18651163

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(hydroxymethyl)-2,3-dihydro-1H-indene-4-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1c(CO)ccc2c1CCC2
InChIInChI=1S/C18H24N2O2/c21-11-14-5-4-12-2-1-3-15(12)17(14)18(22)19-16-10-20-8-6-13(16)7-9-20/h4-5,13,16,21H,1-3,6-11H2,(H,19,22)/t16-/m1/s1
InChIKeyPMTHIFJCPIYUKY-MRXNPFEDSA-N
MW300.40 g/mol
LogP1.49
Rot. Bonds3

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(hydroxymethyl)-2,3-dihydro-1H-indene-4-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(hydroxymethyl)-2,3-dihydro-1H-indene-4-carboxamide (PubChem CID 18651163) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(hydroxymethyl)-2,3-dihydro-1H-indene-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(hydroxymethyl)-2,3-dihydro-1H-indene-4-carboxamide
PubChem CID18651163
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(hydroxymethyl)-2,3-dihydro-1H-indene-4-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1c(CO)ccc2c1CCC2
InChIInChI=1S/C18H24N2O2/c21-11-14-5-4-12-2-1-3-15(12)17(14)18(22)19-16-10-20-8-6-13(16)7-9-20/h4-5,13,16,21H,1-3,6-11H2,(H,19,22)/t16-/m1/s1
InChIKeyPMTHIFJCPIYUKY-MRXNPFEDSA-N
XLogP1.49
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 4-[[5-(cyclopentylcarbamoyl)-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate
CID 5307187
3-[6-[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 137519362
Ethyl 4-{[3-({[1-(ethoxycarbonyl)piperidin-4-yl]amino}carbonyl)-4-(hydroxymethyl)benzoyl]amino}piperidine-1-carboxylate
CID 16194358
2-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid
CID 11943384
N-[2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 46965041
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(hydroxymethyl)-2,3-dihydro-1H-indene-4-carboxamide
CID 18651162
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
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
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 22858928
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dihydro-1H-indene-5-carboxamide;(E)-but-2-enedioic acid
CID 23529184
[2,4-Bis(hydroxymethyl)phenyl]-piperazin-1-ylmethanone
CID 58328273

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(hydroxymethyl)-2,3-dihydro-1H-indene-4-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(hydroxymethyl)-2,3-dihydro-1H-indene-4-carboxamide (CID 18651163) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(hydroxymethyl)-2,3-dihydro-1H-indene-4-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(hydroxymethyl)-2,3-dihydro-1H-indene-4-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(hydroxymethyl)-2,3-dihydro-1H-indene-4-carboxamide is O=C(N[C@@H]1CN2CCC1CC2)c1c(CO)ccc2c1CCC2.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(hydroxymethyl)-2,3-dihydro-1H-indene-4-carboxamide?
The InChIKey is PMTHIFJCPIYUKY-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H24N2O2/c21-11-14-5-4-12-2-1-3-15(12)17(14)18(22)19-16-10-20-8-6-13(16)7-9-20/h4-5,13,16,21H,1-3,6-11H2,(H,19,22)/t16-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(hydroxymethyl)-2,3-dihydro-1H-indene-4-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(hydroxymethyl)-2,3-dihydro-1H-indene-4-carboxamide has a molecular weight of 300.40 g/mol, XLogP of 1.49, 3 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]-5-(hydroxymethyl)-2,3-dihydro-1H-indene-4-carboxamide is sourced from PubChem (CID 18651163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).