1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid

C21H26N4O5 — CID 69187772

IUPAC1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCC(C)OC(=O)c1cc(C#N)c(N2CCC(C(=O)O)CC2)nc1CN1C2CCC1O2
InChIInChI=1S/C21H26N4O5/c1-12(2)29-21(28)15-9-14(10-22)19(24-7-5-13(6-8-24)20(26)27)23-16(15)11-25-17-3-4-18(25)30-17/h9,12-13,17-18H,3-8,11H2,1-2H3,(H,26,27)
InChIKeyHRDBAYXGKZHJJM-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.10
Rot. Bonds6

About 1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid

1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 69187772) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID69187772
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCC(C)OC(=O)c1cc(C#N)c(N2CCC(C(=O)O)CC2)nc1CN1C2CCC1O2
InChIInChI=1S/C21H26N4O5/c1-12(2)29-21(28)15-9-14(10-22)19(24-7-5-13(6-8-24)20(26)27)23-16(15)11-25-17-3-4-18(25)30-17/h9,12-13,17-18H,3-8,11H2,1-2H3,(H,26,27)
InChIKeyHRDBAYXGKZHJJM-UHFFFAOYSA-N
XLogP2.10
TPSA115.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid (CID 69187772) is 1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid is CC(C)OC(=O)c1cc(C#N)c(N2CCC(C(=O)O)CC2)nc1CN1C2CCC1O2.
What is the InChIKey of 1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is HRDBAYXGKZHJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-12(2)29-21(28)15-9-14(10-22)19(24-7-5-13(6-8-24)20(26)27)23-16(15)11-25-17-3-4-18(25)30-17/h9,12-13,17-18H,3-8,11H2,1-2H3,(H,26,27).
What are the key properties of 1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid?
1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 414.46 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 69187772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).