3'-bromo-2'-methoxy-N-methyl-7'-oxo-N-(2-piperidin-1-ylethyl)spiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxamide

C22H30BrN3O4 — CID 16660941

IUPAC3'-bromo-2'-methoxy-N-methyl-7'-oxo-N-(2-piperidin-1-ylethyl)spiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxamide
SMILESCOc1nc2c(cc1Br)C1(CCC(C(=O)N(C)CCN3CCCCC3)CC1)OC2=O
InChIInChI=1S/C22H30BrN3O4/c1-25(12-13-26-10-4-3-5-11-26)20(27)15-6-8-22(9-7-15)16-14-17(23)19(29-2)24-18(16)21(28)30-22/h14-15H,3-13H2,1-2H3
InChIKeyRKXCVUZASKRLIB-UHFFFAOYSA-N
MW480.40 g/mol
LogP3.35
Rot. Bonds5

About 3'-bromo-2'-methoxy-N-methyl-7'-oxo-N-(2-piperidin-1-ylethyl)spiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxamide

3'-bromo-2'-methoxy-N-methyl-7'-oxo-N-(2-piperidin-1-ylethyl)spiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxamide (PubChem CID 16660941) has the molecular formula C22H30BrN3O4 and a molecular weight of 480.40 g/mol. Its IUPAC name is 3'-bromo-2'-methoxy-N-methyl-7'-oxo-N-(2-piperidin-1-ylethyl)spiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxamide.

Molecular Properties

Compound Name3'-bromo-2'-methoxy-N-methyl-7'-oxo-N-(2-piperidin-1-ylethyl)spiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxamide
PubChem CID16660941
Molecular FormulaC22H30BrN3O4
Molecular Weight480.40 g/mol
Exact Mass479.14
IUPAC Name3'-bromo-2'-methoxy-N-methyl-7'-oxo-N-(2-piperidin-1-ylethyl)spiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxamide
SMILESCOc1nc2c(cc1Br)C1(CCC(C(=O)N(C)CCN3CCCCC3)CC1)OC2=O
InChIInChI=1S/C22H30BrN3O4/c1-25(12-13-26-10-4-3-5-11-26)20(27)15-6-8-22(9-7-15)16-14-17(23)19(29-2)24-18(16)21(28)30-22/h14-15H,3-13H2,1-2H3
InChIKeyRKXCVUZASKRLIB-UHFFFAOYSA-N
XLogP3.35
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.40
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3'-bromo-2'-methoxy-N-methyl-7'-oxo-N-(2-piperidin-1-ylethyl)spiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxamide?
The IUPAC name of 3'-bromo-2'-methoxy-N-methyl-7'-oxo-N-(2-piperidin-1-ylethyl)spiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxamide (CID 16660941) is 3'-bromo-2'-methoxy-N-methyl-7'-oxo-N-(2-piperidin-1-ylethyl)spiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxamide.
What is the SMILES notation for 3'-bromo-2'-methoxy-N-methyl-7'-oxo-N-(2-piperidin-1-ylethyl)spiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxamide?
The canonical SMILES for 3'-bromo-2'-methoxy-N-methyl-7'-oxo-N-(2-piperidin-1-ylethyl)spiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxamide is COc1nc2c(cc1Br)C1(CCC(C(=O)N(C)CCN3CCCCC3)CC1)OC2=O.
What is the InChIKey of 3'-bromo-2'-methoxy-N-methyl-7'-oxo-N-(2-piperidin-1-ylethyl)spiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxamide?
The InChIKey is RKXCVUZASKRLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrN3O4/c1-25(12-13-26-10-4-3-5-11-26)20(27)15-6-8-22(9-7-15)16-14-17(23)19(29-2)24-18(16)21(28)30-22/h14-15H,3-13H2,1-2H3.
What are the key properties of 3'-bromo-2'-methoxy-N-methyl-7'-oxo-N-(2-piperidin-1-ylethyl)spiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxamide?
3'-bromo-2'-methoxy-N-methyl-7'-oxo-N-(2-piperidin-1-ylethyl)spiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxamide has a molecular weight of 480.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-bromo-2'-methoxy-N-methyl-7'-oxo-N-(2-piperidin-1-ylethyl)spiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxamide is sourced from PubChem (CID 16660941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).