N-[1-[[(E)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

C32H56N4O3 — CID 21032298

About N-[1-[[(E)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

N-[1-[[(E)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 21032298) has the molecular formula C32H56N4O3 and a molecular weight of 544.83 g/mol. Its IUPAC name is N-[1-[[(E)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(E)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 21032298
• Molecular Formula: C32H56N4O3
• Molecular Weight: 544.83 g/mol
• Exact Mass: 544.44
• IUPAC Name: N-[1-[[(E)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: C/C(=C\C(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)N1CCCC2CCCCC21
• InChI: InChI=1S/C32H56N4O3/c1-21(2)28(20-24(7)31(38)36-19-13-15-25-14-9-10-16-26(25)36)34(8)32(39)29(22(3)4)33-30(37)27-17-11-12-18-35(27)23(5)6/h20-23,25-29H,9-19H2,1-8H3,(H,33,37)/b24-20+
• InChIKey: LBEOXXRSADXSLS-HIXSDJFHSA-N
• XLogP: 5.00
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.83
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(E)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The IUPAC name of N-[1-[[(E)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 21032298) is N-[1-[[(E)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

What is the SMILES notation for N-[1-[[(E)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The canonical SMILES for N-[1-[[(E)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is C/C(=C\C(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)N1CCCC2CCCCC21.

What is the InChIKey of N-[1-[[(E)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The InChIKey is LBEOXXRSADXSLS-HIXSDJFHSA-N. The full InChI is InChI=1S/C32H56N4O3/c1-21(2)28(20-24(7)31(38)36-19-13-15-25-14-9-10-16-26(25)36)34(8)32(39)29(22(3)4)33-30(37)27-17-11-12-18-35(27)23(5)6/h20-23,25-29H,9-19H2,1-8H3,(H,33,37)/b24-20+.

What are the key properties of N-[1-[[(E)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

N-[1-[[(E)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 544.83 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(E)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 21032298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).