5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)-1-piperidin-4-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one

C22H30N4O3 — CID 128879962

IUPAC5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)-1-piperidin-4-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
SMILESCc1cc2c(cc1C)C(C(=O)N1CCC3C(C1)NC(=O)N3C1CCNCC1)CO2
InChIInChI=1S/C22H30N4O3/c1-13-9-16-17(12-29-20(16)10-14(13)2)21(27)25-8-5-19-18(11-25)24-22(28)26(19)15-3-6-23-7-4-15/h9-10,15,17-19,23H,3-8,11-12H2,1-2H3,(H,24,28)
InChIKeyQDKRSVDRIOJIMC-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.53
Rot. Bonds2

About 5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)-1-piperidin-4-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one

5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)-1-piperidin-4-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one (PubChem CID 128879962) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)-1-piperidin-4-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)-1-piperidin-4-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
PubChem CID128879962
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)-1-piperidin-4-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
SMILESCc1cc2c(cc1C)C(C(=O)N1CCC3C(C1)NC(=O)N3C1CCNCC1)CO2
InChIInChI=1S/C22H30N4O3/c1-13-9-16-17(12-29-20(16)10-14(13)2)21(27)25-8-5-19-18(11-25)24-22(28)26(19)15-3-6-23-7-4-15/h9-10,15,17-19,23H,3-8,11-12H2,1-2H3,(H,24,28)
InChIKeyQDKRSVDRIOJIMC-UHFFFAOYSA-N
XLogP1.53
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)-1-piperidin-4-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)-1-piperidin-4-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The IUPAC name of 5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)-1-piperidin-4-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one (CID 128879962) is 5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)-1-piperidin-4-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)-1-piperidin-4-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)-1-piperidin-4-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one is Cc1cc2c(cc1C)C(C(=O)N1CCC3C(C1)NC(=O)N3C1CCNCC1)CO2.
What is the InChIKey of 5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)-1-piperidin-4-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The InChIKey is QDKRSVDRIOJIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-13-9-16-17(12-29-20(16)10-14(13)2)21(27)25-8-5-19-18(11-25)24-22(28)26(19)15-3-6-23-7-4-15/h9-10,15,17-19,23H,3-8,11-12H2,1-2H3,(H,24,28).
What are the key properties of 5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)-1-piperidin-4-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)-1-piperidin-4-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one has a molecular weight of 398.51 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)-1-piperidin-4-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 128879962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).