N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-4-(2-oxopyrrolidin-1-yl)butanamide;molecular hydrogen

C28H45N3O2 — CID 158833215

About N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-4-(2-oxopyrrolidin-1-yl)butanamide;molecular hydrogen

N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-4-(2-oxopyrrolidin-1-yl)butanamide;molecular hydrogen (PubChem CID 158833215) has the molecular formula C28H45N3O2 and a molecular weight of 455.69 g/mol. Its IUPAC name is N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-4-(2-oxopyrrolidin-1-yl)butanamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-4-(2-oxopyrrolidin-1-yl)butanamide;molecular hydrogen
• PubChem CID: 158833215
• Molecular Formula: C28H45N3O2
• Molecular Weight: 455.69 g/mol
• Exact Mass: 455.35
• IUPAC Name: N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-4-(2-oxopyrrolidin-1-yl)butanamide;molecular hydrogen
• SMILES: CC(C)(C)CCN1CCC2(CC[C@H](NC(=O)CCCN3CCCC3=O)c3ccccc32)CC1.[H][H]
• InChI: InChI=1S/C28H43N3O2.H2/c1-27(2,3)14-19-30-20-15-28(16-21-30)13-12-24(22-8-4-5-9-23(22)28)29-25(32)10-6-17-31-18-7-11-26(31)33;/h4-5,8-9,24H,6-7,10-21H2,1-3H3,(H,29,32);1H/t24-;/m0./s1
• InChIKey: IXHPULBWUCGJJX-JIDHJSLPSA-N
• XLogP: 5.06
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.69
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-4-(2-oxopyrrolidin-1-yl)butanamide;molecular hydrogen?

The IUPAC name of N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-4-(2-oxopyrrolidin-1-yl)butanamide;molecular hydrogen (CID 158833215) is N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-4-(2-oxopyrrolidin-1-yl)butanamide;molecular hydrogen.

What is the SMILES notation for N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-4-(2-oxopyrrolidin-1-yl)butanamide;molecular hydrogen?

The canonical SMILES for N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-4-(2-oxopyrrolidin-1-yl)butanamide;molecular hydrogen is CC(C)(C)CCN1CCC2(CC[C@H](NC(=O)CCCN3CCCC3=O)c3ccccc32)CC1.[H][H].

What is the InChIKey of N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-4-(2-oxopyrrolidin-1-yl)butanamide;molecular hydrogen?

The InChIKey is IXHPULBWUCGJJX-JIDHJSLPSA-N. The full InChI is InChI=1S/C28H43N3O2.H2/c1-27(2,3)14-19-30-20-15-28(16-21-30)13-12-24(22-8-4-5-9-23(22)28)29-25(32)10-6-17-31-18-7-11-26(31)33;/h4-5,8-9,24H,6-7,10-21H2,1-3H3,(H,29,32);1H/t24-;/m0./s1.

What are the key properties of N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-4-(2-oxopyrrolidin-1-yl)butanamide;molecular hydrogen?

N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-4-(2-oxopyrrolidin-1-yl)butanamide;molecular hydrogen has a molecular weight of 455.69 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-4-(2-oxopyrrolidin-1-yl)butanamide;molecular hydrogen is sourced from PubChem (CID 158833215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).