6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-methoxypyridine-3-carboxylic acid

C33H44N4O5 — CID 134296895

IUPAC6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-methoxypyridine-3-carboxylic acid
SMILESCOc1nc(N2CCN(C(=O)c3cc4nc(C5CCC(C)(C)CC5)cc(C(C)(C)C)c4o3)C(C)(C)C2)ccc1C(=O)O
InChIInChI=1S/C33H44N4O5/c1-31(2,3)22-17-23(20-11-13-32(4,5)14-12-20)34-24-18-25(42-27(22)24)29(38)37-16-15-36(19-33(37,6)7)26-10-9-21(30(39)40)28(35-26)41-8/h9-10,17-18,20H,11-16,19H2,1-8H3,(H,39,40)
InChIKeyGZTODYUFAFPSMJ-UHFFFAOYSA-N
MW576.74 g/mol
LogP6.65
Rot. Bonds5

About 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-methoxypyridine-3-carboxylic acid

6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-methoxypyridine-3-carboxylic acid (PubChem CID 134296895) has the molecular formula C33H44N4O5 and a molecular weight of 576.74 g/mol. Its IUPAC name is 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-methoxypyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-methoxypyridine-3-carboxylic acid
PubChem CID134296895
Molecular FormulaC33H44N4O5
Molecular Weight576.74 g/mol
Exact Mass576.33
IUPAC Name6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-methoxypyridine-3-carboxylic acid
SMILESCOc1nc(N2CCN(C(=O)c3cc4nc(C5CCC(C)(C)CC5)cc(C(C)(C)C)c4o3)C(C)(C)C2)ccc1C(=O)O
InChIInChI=1S/C33H44N4O5/c1-31(2,3)22-17-23(20-11-13-32(4,5)14-12-20)34-24-18-25(42-27(22)24)29(38)37-16-15-36(19-33(37,6)7)26-10-9-21(30(39)40)28(35-26)41-8/h9-10,17-18,20H,11-16,19H2,1-8H3,(H,39,40)
InChIKeyGZTODYUFAFPSMJ-UHFFFAOYSA-N
XLogP6.65
TPSA109.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-methoxypyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-methoxypyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-methoxypyridine-3-carboxylic acid (CID 134296895) is 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-methoxypyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-methoxypyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-methoxypyridine-3-carboxylic acid is COc1nc(N2CCN(C(=O)c3cc4nc(C5CCC(C)(C)CC5)cc(C(C)(C)C)c4o3)C(C)(C)C2)ccc1C(=O)O.
What is the InChIKey of 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-methoxypyridine-3-carboxylic acid?
The InChIKey is GZTODYUFAFPSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O5/c1-31(2,3)22-17-23(20-11-13-32(4,5)14-12-20)34-24-18-25(42-27(22)24)29(38)37-16-15-36(19-33(37,6)7)26-10-9-21(30(39)40)28(35-26)41-8/h9-10,17-18,20H,11-16,19H2,1-8H3,(H,39,40).
What are the key properties of 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-methoxypyridine-3-carboxylic acid?
6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-methoxypyridine-3-carboxylic acid has a molecular weight of 576.74 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-methoxypyridine-3-carboxylic acid is sourced from PubChem (CID 134296895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).