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

C28H36N3O3+ — CID 75032664

IUPAC[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
SMILESO=C(C[N+]12CCC(CC1)C(OC(=O)C1(c3ccccc3)CCCCCC1)C2)Nc1ccccn1
InChIInChI=1S/C28H35N3O3/c32-26(30-25-12-6-9-17-29-25)21-31-18-13-22(14-19-31)24(20-31)34-27(33)28(15-7-1-2-8-16-28)23-10-4-3-5-11-23/h3-6,9-12,17,22,24H,1-2,7-8,13-16,18-21H2/p+1
InChIKeyWZKCUYWQFWEJSC-UHFFFAOYSA-O
MW462.61 g/mol
LogP4.46
Rot. Bonds6

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

[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate (PubChem CID 75032664) has the molecular formula C28H36N3O3+ and a molecular weight of 462.61 g/mol. Its IUPAC name is [1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate.

Molecular Properties

Compound Name[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
PubChem CID75032664
Molecular FormulaC28H36N3O3+
Molecular Weight462.61 g/mol
Exact Mass462.28
IUPAC Name[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
SMILESO=C(C[N+]12CCC(CC1)C(OC(=O)C1(c3ccccc3)CCCCCC1)C2)Nc1ccccn1
InChIInChI=1S/C28H35N3O3/c32-26(30-25-12-6-9-17-29-25)21-31-18-13-22(14-19-31)24(20-31)34-27(33)28(15-7-1-2-8-16-28)23-10-4-3-5-11-23/h3-6,9-12,17,22,24H,1-2,7-8,13-16,18-21H2/p+1
InChIKeyWZKCUYWQFWEJSC-UHFFFAOYSA-O
XLogP4.46
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The IUPAC name of [1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate (CID 75032664) is [1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate.
What is the SMILES notation for [1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The canonical SMILES for [1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate is O=C(C[N+]12CCC(CC1)C(OC(=O)C1(c3ccccc3)CCCCCC1)C2)Nc1ccccn1.
What is the InChIKey of [1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The InChIKey is WZKCUYWQFWEJSC-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H35N3O3/c32-26(30-25-12-6-9-17-29-25)21-31-18-13-22(14-19-31)24(20-31)34-27(33)28(15-7-1-2-8-16-28)23-10-4-3-5-11-23/h3-6,9-12,17,22,24H,1-2,7-8,13-16,18-21H2/p+1.
What are the key properties of [1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate has a molecular weight of 462.61 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate is sourced from PubChem (CID 75032664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).