[(3R)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate

C32H43N2O3+ — CID 24991097

IUPAC[(3R)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2)NCCCc1ccccc1
InChIInChI=1S/C32H42N2O3/c35-30(33-21-11-14-26-12-5-3-6-13-26)25-34-22-17-27(18-23-34)29(24-34)37-31(36)32(19-9-1-2-10-20-32)28-15-7-4-8-16-28/h3-8,12-13,15-16,27,29H,1-2,9-11,14,17-25H2/p+1/t27?,29-,34?/m0/s1
InChIKeyHBVYYPABZRTBLD-ZGBRQYORSA-O
MW503.71 g/mol
LogP5.18
Rot. Bonds9

About [(3R)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate

[(3R)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate (PubChem CID 24991097) has the molecular formula C32H43N2O3+ and a molecular weight of 503.71 g/mol. Its IUPAC name is [(3R)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate.

Molecular Properties

Compound Name[(3R)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
PubChem CID24991097
Molecular FormulaC32H43N2O3+
Molecular Weight503.71 g/mol
Exact Mass503.33
IUPAC Name[(3R)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2)NCCCc1ccccc1
InChIInChI=1S/C32H42N2O3/c35-30(33-21-11-14-26-12-5-3-6-13-26)25-34-22-17-27(18-23-34)29(24-34)37-31(36)32(19-9-1-2-10-20-32)28-15-7-4-8-16-28/h3-8,12-13,15-16,27,29H,1-2,9-11,14,17-25H2/p+1/t27?,29-,34?/m0/s1
InChIKeyHBVYYPABZRTBLD-ZGBRQYORSA-O
XLogP5.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.71
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(3R)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
CID 53311181
[1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
CID 87351404
[(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 87351401
[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 75092268
[(3R)-1-[3-(3-methylphenyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 162025016
[1-[2-(1,3-oxazol-2-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 87242824
[1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride
CID 87351223
[(3R)-1-[2-(N-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
CID 58348378
[(3R)-1-[3-(6-methyl-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
CID 58348370
[(3R)-1-[2-(pyrazine-2-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 67310398
naphthalene-1,5-disulfonate;bis([(3R)-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate)
CID 142706312
[(3R)-1-(4-oxo-4-pyridin-2-ylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 157166479

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The IUPAC name of [(3R)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate (CID 24991097) is [(3R)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate.
What is the SMILES notation for [(3R)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The canonical SMILES for [(3R)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2)NCCCc1ccccc1.
What is the InChIKey of [(3R)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The InChIKey is HBVYYPABZRTBLD-ZGBRQYORSA-O. The full InChI is InChI=1S/C32H42N2O3/c35-30(33-21-11-14-26-12-5-3-6-13-26)25-34-22-17-27(18-23-34)29(24-34)37-31(36)32(19-9-1-2-10-20-32)28-15-7-4-8-16-28/h3-8,12-13,15-16,27,29H,1-2,9-11,14,17-25H2/p+1/t27?,29-,34?/m0/s1.
What are the key properties of [(3R)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
[(3R)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate has a molecular weight of 503.71 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate is sourced from PubChem (CID 24991097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).