4-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one

C28H37N3O3 — CID 110068781

About 4-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one

4-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one (PubChem CID 110068781) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is 4-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one
• PubChem CID: 110068781
• Molecular Formula: C28H37N3O3
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.28
• IUPAC Name: 4-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one
• SMILES: O=C(c1cc[nH]c(=O)c1)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1
• InChI: InChI=1S/C28H37N3O3/c32-26-19-24(10-14-29-26)27(33)31-15-12-28(13-16-31)11-4-3-6-23-5-1-2-7-25(23)34-18-17-30(21-28)20-22-8-9-22/h1-2,5,7,10,14,19,22H,3-4,6,8-9,11-13,15-18,20-21H2,(H,29,32)
• InChIKey: YQNYNOXWWXOIJN-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one?

The IUPAC name of 4-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one (CID 110068781) is 4-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one.

What is the SMILES notation for 4-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one?

The canonical SMILES for 4-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one is O=C(c1cc[nH]c(=O)c1)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1.

What is the InChIKey of 4-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one?

The InChIKey is YQNYNOXWWXOIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c32-26-19-24(10-14-29-26)27(33)31-15-12-28(13-16-31)11-4-3-6-23-5-1-2-7-25(23)34-18-17-30(21-28)20-22-8-9-22/h1-2,5,7,10,14,19,22H,3-4,6,8-9,11-13,15-18,20-21H2,(H,29,32).

What are the key properties of 4-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one?

4-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one has a molecular weight of 463.62 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 110068781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).