4-[1-[2-methoxy-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylic acid

C25H30N6O4 — CID 155347101

IUPAC4-[1-[2-methoxy-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylic acid
SMILESCOc1nc(N2CC3CCC(C2)O3)cc(-n2ncc3cc(C)c(C4CCN(C(=O)O)CC4)cc32)n1
InChIInChI=1S/C25H30N6O4/c1-15-9-17-12-26-31(21(17)10-20(15)16-5-7-29(8-6-16)25(32)33)23-11-22(27-24(28-23)34-2)30-13-18-3-4-19(14-30)35-18/h9-12,16,18-19H,3-8,13-14H2,1-2H3,(H,32,33)
InChIKeyPDEYQGZGHPOAOE-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.36
Rot. Bonds4

About 4-[1-[2-methoxy-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylic acid

4-[1-[2-methoxy-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylic acid (PubChem CID 155347101) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-[1-[2-methoxy-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[2-methoxy-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylic acid
PubChem CID155347101
Molecular FormulaC25H30N6O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Name4-[1-[2-methoxy-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylic acid
SMILESCOc1nc(N2CC3CCC(C2)O3)cc(-n2ncc3cc(C)c(C4CCN(C(=O)O)CC4)cc32)n1
InChIInChI=1S/C25H30N6O4/c1-15-9-17-12-26-31(21(17)10-20(15)16-5-7-29(8-6-16)25(32)33)23-11-22(27-24(28-23)34-2)30-13-18-3-4-19(14-30)35-18/h9-12,16,18-19H,3-8,13-14H2,1-2H3,(H,32,33)
InChIKeyPDEYQGZGHPOAOE-UHFFFAOYSA-N
XLogP3.36
TPSA105.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[1-[2-methoxy-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

US10975081, Example E38
CID 140318413
US10975081, Example E62
CID 140318429
US10975081, Example E40
CID 140318466
US10975081, Example E170
CID 141517620
US10975081, Example E22
CID 141517772
US10975081, Example E18
CID 141517780
US10975081, Example E4
CID 141517832
US10975081, Example E183
CID 126485724
US10975081, Example E239
CID 126485772
US10975081, Example E79
CID 126485810
US10975081, Example E188
CID 126485899
US10975081, Example E205
CID 126485916

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-methoxy-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[1-[2-methoxy-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylic acid (CID 155347101) is 4-[1-[2-methoxy-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[2-methoxy-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[1-[2-methoxy-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylic acid is COc1nc(N2CC3CCC(C2)O3)cc(-n2ncc3cc(C)c(C4CCN(C(=O)O)CC4)cc32)n1.
What is the InChIKey of 4-[1-[2-methoxy-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylic acid?
The InChIKey is PDEYQGZGHPOAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-15-9-17-12-26-31(21(17)10-20(15)16-5-7-29(8-6-16)25(32)33)23-11-22(27-24(28-23)34-2)30-13-18-3-4-19(14-30)35-18/h9-12,16,18-19H,3-8,13-14H2,1-2H3,(H,32,33).
What are the key properties of 4-[1-[2-methoxy-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylic acid?
4-[1-[2-methoxy-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylic acid has a molecular weight of 478.55 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-methoxy-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 155347101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).