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

C22H29N3O5 — CID 71491424

IUPAC(1-methylcyclopropyl) 4-[4-(3-cyano-1-oxidopyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(OC3CCC(Oc4cc[n+]([O-])cc4C#N)CC3)CC2)CC1
InChIInChI=1S/C22H29N3O5/c1-22(9-10-22)30-21(26)24-11-6-19(7-12-24)28-17-2-4-18(5-3-17)29-20-8-13-25(27)15-16(20)14-23/h8,13,15,17-19H,2-7,9-12H2,1H3
InChIKeyMOFHDWQRSSCCSH-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.05
Rot. Bonds5

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

(1-methylcyclopropyl) 4-[4-(3-cyano-1-oxidopyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate (PubChem CID 71491424) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[4-(3-cyano-1-oxidopyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 4-[4-(3-cyano-1-oxidopyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate
PubChem CID71491424
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name(1-methylcyclopropyl) 4-[4-(3-cyano-1-oxidopyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(OC3CCC(Oc4cc[n+]([O-])cc4C#N)CC3)CC2)CC1
InChIInChI=1S/C22H29N3O5/c1-22(9-10-22)30-21(26)24-11-6-19(7-12-24)28-17-2-4-18(5-3-17)29-20-8-13-25(27)15-16(20)14-23/h8,13,15,17-19H,2-7,9-12H2,1H3
InChIKeyMOFHDWQRSSCCSH-UHFFFAOYSA-N
XLogP3.05
TPSA98.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 4-[4-(3-cyano-1-oxidopyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 4-[4-(3-cyano-1-oxidopyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate (CID 71491424) is (1-methylcyclopropyl) 4-[4-(3-cyano-1-oxidopyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 4-[4-(3-cyano-1-oxidopyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 4-[4-(3-cyano-1-oxidopyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate is CC1(OC(=O)N2CCC(OC3CCC(Oc4cc[n+]([O-])cc4C#N)CC3)CC2)CC1.
What is the InChIKey of (1-methylcyclopropyl) 4-[4-(3-cyano-1-oxidopyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate?
The InChIKey is MOFHDWQRSSCCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-22(9-10-22)30-21(26)24-11-6-19(7-12-24)28-17-2-4-18(5-3-17)29-20-8-13-25(27)15-16(20)14-23/h8,13,15,17-19H,2-7,9-12H2,1H3.
What are the key properties of (1-methylcyclopropyl) 4-[4-(3-cyano-1-oxidopyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate?
(1-methylcyclopropyl) 4-[4-(3-cyano-1-oxidopyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 3.05, 5 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-oxidopyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 71491424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).