1-tert-butyl-N-[8-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-oxooctyl]-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide

C31H55N3O2 — CID 157113815

About 1-tert-butyl-N-[8-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-oxooctyl]-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide

1-tert-butyl-N-[8-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-oxooctyl]-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide (PubChem CID 157113815) has the molecular formula C31H55N3O2 and a molecular weight of 501.80 g/mol. Its IUPAC name is 1-tert-butyl-N-[8-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-oxooctyl]-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[8-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-oxooctyl]-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide
• PubChem CID: 157113815
• Molecular Formula: C31H55N3O2
• Molecular Weight: 501.80 g/mol
• Exact Mass: 501.43
• IUPAC Name: 1-tert-butyl-N-[8-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-oxooctyl]-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide
• SMILES: CC1(C)CCN(C(C)(C)C)C=C1C(=O)CCCCCCCNC(=O)C1=CN(C(C)(C)C)CCC1(C)C
• InChI: InChI=1S/C31H55N3O2/c1-28(2,3)33-20-17-30(7,8)24(22-33)26(35)16-14-12-11-13-15-19-32-27(36)25-23-34(29(4,5)6)21-18-31(25,9)10/h22-23H,11-21H2,1-10H3,(H,32,36)
• InChIKey: ZEVWZSREJXNPBM-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.80
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[8-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-oxooctyl]-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide?

The IUPAC name of 1-tert-butyl-N-[8-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-oxooctyl]-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide (CID 157113815) is 1-tert-butyl-N-[8-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-oxooctyl]-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide.

What is the SMILES notation for 1-tert-butyl-N-[8-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-oxooctyl]-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide?

The canonical SMILES for 1-tert-butyl-N-[8-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-oxooctyl]-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide is CC1(C)CCN(C(C)(C)C)C=C1C(=O)CCCCCCCNC(=O)C1=CN(C(C)(C)C)CCC1(C)C.

What is the InChIKey of 1-tert-butyl-N-[8-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-oxooctyl]-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide?

The InChIKey is ZEVWZSREJXNPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55N3O2/c1-28(2,3)33-20-17-30(7,8)24(22-33)26(35)16-14-12-11-13-15-19-32-27(36)25-23-34(29(4,5)6)21-18-31(25,9)10/h22-23H,11-21H2,1-10H3,(H,32,36).

What are the key properties of 1-tert-butyl-N-[8-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-oxooctyl]-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide?

1-tert-butyl-N-[8-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-oxooctyl]-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide has a molecular weight of 501.80 g/mol, XLogP of 6.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[8-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-oxooctyl]-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 157113815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).