(1-methylcyclopropyl) 4-[4-(3-cyano-1-methoxypyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate

C23H32N3O5+ — CID 123428820

IUPAC(1-methylcyclopropyl) 4-[4-(3-cyano-1-methoxypyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate
SMILESCO[n+]1ccc(OC2CCC(OC3CCN(C(=O)OC4(C)CC4)CC3)CC2)c(C#N)c1
InChIInChI=1S/C23H32N3O5/c1-23(10-11-23)31-22(27)25-12-7-20(8-13-25)29-18-3-5-19(6-4-18)30-21-9-14-26(28-2)16-17(21)15-24/h9,14,16,18-20H,3-8,10-13H2,1-2H3/q+1
InChIKeyFFCDXCYGITWSGS-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.76
Rot. Bonds6

About (1-methylcyclopropyl) 4-[4-(3-cyano-1-methoxypyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate

(1-methylcyclopropyl) 4-[4-(3-cyano-1-methoxypyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate (PubChem CID 123428820) has the molecular formula C23H32N3O5+ and a molecular weight of 430.53 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[4-(3-cyano-1-methoxypyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 4-[4-(3-cyano-1-methoxypyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate
PubChem CID123428820
Molecular FormulaC23H32N3O5+
Molecular Weight430.53 g/mol
Exact Mass430.23
IUPAC Name(1-methylcyclopropyl) 4-[4-(3-cyano-1-methoxypyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate
SMILESCO[n+]1ccc(OC2CCC(OC3CCN(C(=O)OC4(C)CC4)CC3)CC2)c(C#N)c1
InChIInChI=1S/C23H32N3O5/c1-23(10-11-23)31-22(27)25-12-7-20(8-13-25)29-18-3-5-19(6-4-18)30-21-9-14-26(28-2)16-17(21)15-24/h9,14,16,18-20H,3-8,10-13H2,1-2H3/q+1
InChIKeyFFCDXCYGITWSGS-UHFFFAOYSA-N
XLogP2.76
TPSA84.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1-methylcyclopropyl) 4-[4-(3-cyano-1-methoxypyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-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

(1-methylcyclopropyl) 4-[4-(3-cyano-1-oxidopyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate
CID 71491424
(1-methylcyclopropyl) 4-[4-[(3-cyano-5-fluoro-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
CID 71112854
propan-2-yl 4-[4-[(6-cyano-2-methyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
CID 53492466
(1-methylcyclopropyl) (1S,5S)-3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71522417
4-[4-(4-cyanophenoxy)cyclohexyl]oxypiperidine-1-carboxylic acid
CID 71224929
tert-butyl 4-[4-cyano-3-[(E)-prop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 90291639
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
tert-butyl 4-(2-amino-5-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 164529973
tert-butyl 4-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate
CID 70272369
tert-butyl 4-[4-cyano-3-[(E)-2-pyrrolidin-1-ylethenyl]phenoxy]piperidine-1-carboxylate
CID 71502739
tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-methylphenoxy]piperidine-1-carboxylate
CID 168546874
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 4-[4-(3-cyano-1-methoxypyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 4-[4-(3-cyano-1-methoxypyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate (CID 123428820) is (1-methylcyclopropyl) 4-[4-(3-cyano-1-methoxypyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 4-[4-(3-cyano-1-methoxypyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 4-[4-(3-cyano-1-methoxypyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate is CO[n+]1ccc(OC2CCC(OC3CCN(C(=O)OC4(C)CC4)CC3)CC2)c(C#N)c1.
What is the InChIKey of (1-methylcyclopropyl) 4-[4-(3-cyano-1-methoxypyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate?
The InChIKey is FFCDXCYGITWSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N3O5/c1-23(10-11-23)31-22(27)25-12-7-20(8-13-25)29-18-3-5-19(6-4-18)30-21-9-14-26(28-2)16-17(21)15-24/h9,14,16,18-20H,3-8,10-13H2,1-2H3/q+1.
What are the key properties of (1-methylcyclopropyl) 4-[4-(3-cyano-1-methoxypyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate?
(1-methylcyclopropyl) 4-[4-(3-cyano-1-methoxypyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 4-[4-(3-cyano-1-methoxypyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 123428820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).