1-[1'-(2,3-dihydro-1-benzofuran-5-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

C22H26N4O3 — CID 72841244

IUPAC1-[1'-(2,3-dihydro-1-benzofuran-5-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
SMILESCCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)c1ccc3c(c1)CCO3)CC2
InChIInChI=1S/C22H26N4O3/c1-2-19(27)26-9-5-17-20(24-14-23-17)22(26)7-10-25(11-8-22)21(28)16-3-4-18-15(13-16)6-12-29-18/h3-4,13-14H,2,5-12H2,1H3,(H,23,24)
InChIKeyBLKIPGYCRXCXRN-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.27
Rot. Bonds2

About 1-[1'-(2,3-dihydro-1-benzofuran-5-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

1-[1'-(2,3-dihydro-1-benzofuran-5-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one (PubChem CID 72841244) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[1'-(2,3-dihydro-1-benzofuran-5-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[1'-(2,3-dihydro-1-benzofuran-5-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
PubChem CID72841244
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name1-[1'-(2,3-dihydro-1-benzofuran-5-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
SMILESCCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)c1ccc3c(c1)CCO3)CC2
InChIInChI=1S/C22H26N4O3/c1-2-19(27)26-9-5-17-20(24-14-23-17)22(26)7-10-25(11-8-22)21(28)16-3-4-18-15(13-16)6-12-29-18/h3-4,13-14H,2,5-12H2,1H3,(H,23,24)
InChIKeyBLKIPGYCRXCXRN-UHFFFAOYSA-N
XLogP2.27
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1'-(2,3-dihydro-1-benzofuran-5-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one?
The IUPAC name of 1-[1'-(2,3-dihydro-1-benzofuran-5-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one (CID 72841244) is 1-[1'-(2,3-dihydro-1-benzofuran-5-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one.
What is the SMILES notation for 1-[1'-(2,3-dihydro-1-benzofuran-5-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one?
The canonical SMILES for 1-[1'-(2,3-dihydro-1-benzofuran-5-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one is CCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)c1ccc3c(c1)CCO3)CC2.
What is the InChIKey of 1-[1'-(2,3-dihydro-1-benzofuran-5-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one?
The InChIKey is BLKIPGYCRXCXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-2-19(27)26-9-5-17-20(24-14-23-17)22(26)7-10-25(11-8-22)21(28)16-3-4-18-15(13-16)6-12-29-18/h3-4,13-14H,2,5-12H2,1H3,(H,23,24).
What are the key properties of 1-[1'-(2,3-dihydro-1-benzofuran-5-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one?
1-[1'-(2,3-dihydro-1-benzofuran-5-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one has a molecular weight of 394.48 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-(2,3-dihydro-1-benzofuran-5-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one is sourced from PubChem (CID 72841244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).