1-[[6-[1-[[1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid

C31H32N8O4 — CID 129098659

IUPAC1-[[6-[1-[[1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2ccc(N3CC4CC4(COC(=O)c4cnn(Cc5ccc(N6CC7CC7C6)nc5)c4)C3)nc2)c1
InChIInChI=1S/C31H32N8O4/c40-29(41)24-9-34-38(15-24)11-21-2-4-28(33-8-21)37-17-26-6-31(26,18-37)19-43-30(42)25-10-35-39(16-25)12-20-1-3-27(32-7-20)36-13-22-5-23(22)14-36/h1-4,7-10,15-16,22-23,26H,5-6,11-14,17-19H2,(H,40,41)
InChIKeyFPROINOQHMIILK-UHFFFAOYSA-N
MW580.65 g/mol
LogP2.80
Rot. Bonds10

About 1-[[6-[1-[[1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid

1-[[6-[1-[[1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 129098659) has the molecular formula C31H32N8O4 and a molecular weight of 580.65 g/mol. Its IUPAC name is 1-[[6-[1-[[1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[6-[1-[[1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
PubChem CID129098659
Molecular FormulaC31H32N8O4
Molecular Weight580.65 g/mol
Exact Mass580.25
IUPAC Name1-[[6-[1-[[1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2ccc(N3CC4CC4(COC(=O)c4cnn(Cc5ccc(N6CC7CC7C6)nc5)c4)C3)nc2)c1
InChIInChI=1S/C31H32N8O4/c40-29(41)24-9-34-38(15-24)11-21-2-4-28(33-8-21)37-17-26-6-31(26,18-37)19-43-30(42)25-10-35-39(16-25)12-20-1-3-27(32-7-20)36-13-22-5-23(22)14-36/h1-4,7-10,15-16,22-23,26H,5-6,11-14,17-19H2,(H,40,41)
InChIKeyFPROINOQHMIILK-UHFFFAOYSA-N
XLogP2.80
TPSA131.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.65
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[[6-[1-[[1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[1-[[1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[6-[1-[[1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid (CID 129098659) is 1-[[6-[1-[[1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[6-[1-[[1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[6-[1-[[1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(Cc2ccc(N3CC4CC4(COC(=O)c4cnn(Cc5ccc(N6CC7CC7C6)nc5)c4)C3)nc2)c1.
What is the InChIKey of 1-[[6-[1-[[1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is FPROINOQHMIILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O4/c40-29(41)24-9-34-38(15-24)11-21-2-4-28(33-8-21)37-17-26-6-31(26,18-37)19-43-30(42)25-10-35-39(16-25)12-20-1-3-27(32-7-20)36-13-22-5-23(22)14-36/h1-4,7-10,15-16,22-23,26H,5-6,11-14,17-19H2,(H,40,41).
What are the key properties of 1-[[6-[1-[[1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
1-[[6-[1-[[1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 580.65 g/mol, XLogP of 2.80, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[1-[[1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 129098659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).