7-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one

C29H41N3O4 — CID 167966676

IUPAC7-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one
SMILESCCCCc1oc2ccccc2c1C(=O)N1CCC(OCCCN2CC3CCCC(=O)NC3C2)CC1
InChIInChI=1S/C29H41N3O4/c1-2-3-10-26-28(23-9-4-5-11-25(23)36-26)29(34)32-16-13-22(14-17-32)35-18-7-15-31-19-21-8-6-12-27(33)30-24(21)20-31/h4-5,9,11,21-22,24H,2-3,6-8,10,12-20H2,1H3,(H,30,33)
InChIKeyARLCUYKRXRRSCI-UHFFFAOYSA-N
MW495.66 g/mol
LogP4.39
Rot. Bonds9

About 7-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one

7-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one (PubChem CID 167966676) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is 7-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one.

Molecular Properties

Compound Name7-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one
PubChem CID167966676
Molecular FormulaC29H41N3O4
Molecular Weight495.66 g/mol
Exact Mass495.31
IUPAC Name7-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one
SMILESCCCCc1oc2ccccc2c1C(=O)N1CCC(OCCCN2CC3CCCC(=O)NC3C2)CC1
InChIInChI=1S/C29H41N3O4/c1-2-3-10-26-28(23-9-4-5-11-25(23)36-26)29(34)32-16-13-22(14-17-32)35-18-7-15-31-19-21-8-6-12-27(33)30-24(21)20-31/h4-5,9,11,21-22,24H,2-3,6-8,10,12-20H2,1H3,(H,30,33)
InChIKeyARLCUYKRXRRSCI-UHFFFAOYSA-N
XLogP4.39
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one?
The IUPAC name of 7-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one (CID 167966676) is 7-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one.
What is the SMILES notation for 7-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one?
The canonical SMILES for 7-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one is CCCCc1oc2ccccc2c1C(=O)N1CCC(OCCCN2CC3CCCC(=O)NC3C2)CC1.
What is the InChIKey of 7-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one?
The InChIKey is ARLCUYKRXRRSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-2-3-10-26-28(23-9-4-5-11-25(23)36-26)29(34)32-16-13-22(14-17-32)35-18-7-15-31-19-21-8-6-12-27(33)30-24(21)20-31/h4-5,9,11,21-22,24H,2-3,6-8,10,12-20H2,1H3,(H,30,33).
What are the key properties of 7-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one?
7-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one has a molecular weight of 495.66 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one is sourced from PubChem (CID 167966676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).