N-[1-[[(E)-2,5-dimethyl-6-(4-methylpiperidin-1-yl)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

C29H52N4O3 — CID 21031607

IUPACN-[1-[[(E)-2,5-dimethyl-6-(4-methylpiperidin-1-yl)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
SMILESC/C(=C\C(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)N1CCC(C)CC1
InChIInChI=1S/C29H52N4O3/c1-19(2)25(18-23(8)28(35)32-16-13-22(7)14-17-32)31(9)29(36)26(20(3)4)30-27(34)24-12-10-11-15-33(24)21(5)6/h18-22,24-26H,10-17H2,1-9H3,(H,30,34)/b23-18+
InChIKeyWQHCREZYYVOYKK-PTGBLXJZSA-N
MW504.76 g/mol
LogP4.08
Rot. Bonds9

About N-[1-[[(E)-2,5-dimethyl-6-(4-methylpiperidin-1-yl)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

N-[1-[[(E)-2,5-dimethyl-6-(4-methylpiperidin-1-yl)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 21031607) has the molecular formula C29H52N4O3 and a molecular weight of 504.76 g/mol. Its IUPAC name is N-[1-[[(E)-2,5-dimethyl-6-(4-methylpiperidin-1-yl)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(E)-2,5-dimethyl-6-(4-methylpiperidin-1-yl)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
PubChem CID21031607
Molecular FormulaC29H52N4O3
Molecular Weight504.76 g/mol
Exact Mass504.40
IUPAC NameN-[1-[[(E)-2,5-dimethyl-6-(4-methylpiperidin-1-yl)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
SMILESC/C(=C\C(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)N1CCC(C)CC1
InChIInChI=1S/C29H52N4O3/c1-19(2)25(18-23(8)28(35)32-16-13-22(7)14-17-32)31(9)29(36)26(20(3)4)30-27(34)24-12-10-11-15-33(24)21(5)6/h18-22,24-26H,10-17H2,1-9H3,(H,30,34)/b23-18+
InChIKeyWQHCREZYYVOYKK-PTGBLXJZSA-N
XLogP4.08
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.76
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[1-[[(E)-2,5-dimethyl-6-(4-methylpiperidin-1-yl)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(E)-2,5-dimethyl-6-(4-methylpiperidin-1-yl)-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)-2,5-dimethyl-6-(4-methylpiperidin-1-yl)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 21031607) is N-[1-[[(E)-2,5-dimethyl-6-(4-methylpiperidin-1-yl)-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)-2,5-dimethyl-6-(4-methylpiperidin-1-yl)-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)-2,5-dimethyl-6-(4-methylpiperidin-1-yl)-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)N1CCC(C)CC1.
What is the InChIKey of N-[1-[[(E)-2,5-dimethyl-6-(4-methylpiperidin-1-yl)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?
The InChIKey is WQHCREZYYVOYKK-PTGBLXJZSA-N. The full InChI is InChI=1S/C29H52N4O3/c1-19(2)25(18-23(8)28(35)32-16-13-22(7)14-17-32)31(9)29(36)26(20(3)4)30-27(34)24-12-10-11-15-33(24)21(5)6/h18-22,24-26H,10-17H2,1-9H3,(H,30,34)/b23-18+.
What are the key properties of N-[1-[[(E)-2,5-dimethyl-6-(4-methylpiperidin-1-yl)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?
N-[1-[[(E)-2,5-dimethyl-6-(4-methylpiperidin-1-yl)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 504.76 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(E)-2,5-dimethyl-6-(4-methylpiperidin-1-yl)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 21031607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).