5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]oxolane-2-carboxylic acid

C32H45N3O6 — CID 134296673

IUPAC5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]oxolane-2-carboxylic acid
SMILESCC1(C)CCC(c2cc(C(C)(C)C)c3oc(C(=O)N4CCN(C(=O)C5CCC(C(=O)O)O5)CC4(C)C)cc3n2)CC1
InChIInChI=1S/C32H45N3O6/c1-30(2,3)20-16-21(19-10-12-31(4,5)13-11-19)33-22-17-25(41-26(20)22)28(37)35-15-14-34(18-32(35,6)7)27(36)23-8-9-24(40-23)29(38)39/h16-17,19,23-24H,8-15,18H2,1-7H3,(H,38,39)
InChIKeyTUSSPGIPFIXMAW-UHFFFAOYSA-N
MW567.73 g/mol
LogP5.50
Rot. Bonds4

About 5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]oxolane-2-carboxylic acid

5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]oxolane-2-carboxylic acid (PubChem CID 134296673) has the molecular formula C32H45N3O6 and a molecular weight of 567.73 g/mol. Its IUPAC name is 5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]oxolane-2-carboxylic acid
PubChem CID134296673
Molecular FormulaC32H45N3O6
Molecular Weight567.73 g/mol
Exact Mass567.33
IUPAC Name5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]oxolane-2-carboxylic acid
SMILESCC1(C)CCC(c2cc(C(C)(C)C)c3oc(C(=O)N4CCN(C(=O)C5CCC(C(=O)O)O5)CC4(C)C)cc3n2)CC1
InChIInChI=1S/C32H45N3O6/c1-30(2,3)20-16-21(19-10-12-31(4,5)13-11-19)33-22-17-25(41-26(20)22)28(37)35-15-14-34(18-32(35,6)7)27(36)23-8-9-24(40-23)29(38)39/h16-17,19,23-24H,8-15,18H2,1-7H3,(H,38,39)
InChIKeyTUSSPGIPFIXMAW-UHFFFAOYSA-N
XLogP5.50
TPSA113.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]oxolane-2-carboxylic acid (CID 134296673) is 5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]oxolane-2-carboxylic acid is CC1(C)CCC(c2cc(C(C)(C)C)c3oc(C(=O)N4CCN(C(=O)C5CCC(C(=O)O)O5)CC4(C)C)cc3n2)CC1.
What is the InChIKey of 5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]oxolane-2-carboxylic acid?
The InChIKey is TUSSPGIPFIXMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O6/c1-30(2,3)20-16-21(19-10-12-31(4,5)13-11-19)33-22-17-25(41-26(20)22)28(37)35-15-14-34(18-32(35,6)7)27(36)23-8-9-24(40-23)29(38)39/h16-17,19,23-24H,8-15,18H2,1-7H3,(H,38,39).
What are the key properties of 5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]oxolane-2-carboxylic acid?
5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]oxolane-2-carboxylic acid has a molecular weight of 567.73 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 134296673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).