(3E)-1-[2-(4-aminopiperidin-1-yl)ethyl]-N-carbamoyl-3-[(2Z)-2,3-dimethylpenta-2,4-dienylidene]-6-methylidene-2H-pyrazine-5-carboxamide

C21H32N6O2 — CID 89318177

IUPAC(3E)-1-[2-(4-aminopiperidin-1-yl)ethyl]-N-carbamoyl-3-[(2Z)-2,3-dimethylpenta-2,4-dienylidene]-6-methylidene-2H-pyrazine-5-carboxamide
SMILESC=C/C(C)=C(C)\C=C1/CN(CCN2CCC(N)CC2)C(=C)C(C(=O)NC(N)=O)=N1
InChIInChI=1S/C21H32N6O2/c1-5-14(2)15(3)12-18-13-27(11-10-26-8-6-17(22)7-9-26)16(4)19(24-18)20(28)25-21(23)29/h5,12,17H,1,4,6-11,13,22H2,2-3H3,(H3,23,25,28,29)/b15-14-,18-12+
InChIKeyWASPNARUMNNFCE-DATWYKNKSA-N
MW400.53 g/mol
LogP1.28
Rot. Bonds6

About (3E)-1-[2-(4-aminopiperidin-1-yl)ethyl]-N-carbamoyl-3-[(2Z)-2,3-dimethylpenta-2,4-dienylidene]-6-methylidene-2H-pyrazine-5-carboxamide

(3E)-1-[2-(4-aminopiperidin-1-yl)ethyl]-N-carbamoyl-3-[(2Z)-2,3-dimethylpenta-2,4-dienylidene]-6-methylidene-2H-pyrazine-5-carboxamide (PubChem CID 89318177) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is (3E)-1-[2-(4-aminopiperidin-1-yl)ethyl]-N-carbamoyl-3-[(2Z)-2,3-dimethylpenta-2,4-dienylidene]-6-methylidene-2H-pyrazine-5-carboxamide.

Molecular Properties

Compound Name(3E)-1-[2-(4-aminopiperidin-1-yl)ethyl]-N-carbamoyl-3-[(2Z)-2,3-dimethylpenta-2,4-dienylidene]-6-methylidene-2H-pyrazine-5-carboxamide
PubChem CID89318177
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Name(3E)-1-[2-(4-aminopiperidin-1-yl)ethyl]-N-carbamoyl-3-[(2Z)-2,3-dimethylpenta-2,4-dienylidene]-6-methylidene-2H-pyrazine-5-carboxamide
SMILESC=C/C(C)=C(C)\C=C1/CN(CCN2CCC(N)CC2)C(=C)C(C(=O)NC(N)=O)=N1
InChIInChI=1S/C21H32N6O2/c1-5-14(2)15(3)12-18-13-27(11-10-26-8-6-17(22)7-9-26)16(4)19(24-18)20(28)25-21(23)29/h5,12,17H,1,4,6-11,13,22H2,2-3H3,(H3,23,25,28,29)/b15-14-,18-12+
InChIKeyWASPNARUMNNFCE-DATWYKNKSA-N
XLogP1.28
TPSA117.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[3-[(1Z)-buta-1,3-dienyl]-4-methylpiperidin-1-yl]ethyl]-N-carbamoyl-6,7-dimethyl-4a,5-dihydro-3H-quinoxaline-2-carboxamide
CID 88988526
N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(propan-2-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide
CID 145482070
N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[2-cyclohexa-2,4-dien-1-ylethylcarbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]-2,3-dihydropyridine-6-carboxamide
CID 145488718

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[2-(4-aminopiperidin-1-yl)ethyl]-N-carbamoyl-3-[(2Z)-2,3-dimethylpenta-2,4-dienylidene]-6-methylidene-2H-pyrazine-5-carboxamide?
The IUPAC name of (3E)-1-[2-(4-aminopiperidin-1-yl)ethyl]-N-carbamoyl-3-[(2Z)-2,3-dimethylpenta-2,4-dienylidene]-6-methylidene-2H-pyrazine-5-carboxamide (CID 89318177) is (3E)-1-[2-(4-aminopiperidin-1-yl)ethyl]-N-carbamoyl-3-[(2Z)-2,3-dimethylpenta-2,4-dienylidene]-6-methylidene-2H-pyrazine-5-carboxamide.
What is the SMILES notation for (3E)-1-[2-(4-aminopiperidin-1-yl)ethyl]-N-carbamoyl-3-[(2Z)-2,3-dimethylpenta-2,4-dienylidene]-6-methylidene-2H-pyrazine-5-carboxamide?
The canonical SMILES for (3E)-1-[2-(4-aminopiperidin-1-yl)ethyl]-N-carbamoyl-3-[(2Z)-2,3-dimethylpenta-2,4-dienylidene]-6-methylidene-2H-pyrazine-5-carboxamide is C=C/C(C)=C(C)\C=C1/CN(CCN2CCC(N)CC2)C(=C)C(C(=O)NC(N)=O)=N1.
What is the InChIKey of (3E)-1-[2-(4-aminopiperidin-1-yl)ethyl]-N-carbamoyl-3-[(2Z)-2,3-dimethylpenta-2,4-dienylidene]-6-methylidene-2H-pyrazine-5-carboxamide?
The InChIKey is WASPNARUMNNFCE-DATWYKNKSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-5-14(2)15(3)12-18-13-27(11-10-26-8-6-17(22)7-9-26)16(4)19(24-18)20(28)25-21(23)29/h5,12,17H,1,4,6-11,13,22H2,2-3H3,(H3,23,25,28,29)/b15-14-,18-12+.
What are the key properties of (3E)-1-[2-(4-aminopiperidin-1-yl)ethyl]-N-carbamoyl-3-[(2Z)-2,3-dimethylpenta-2,4-dienylidene]-6-methylidene-2H-pyrazine-5-carboxamide?
(3E)-1-[2-(4-aminopiperidin-1-yl)ethyl]-N-carbamoyl-3-[(2Z)-2,3-dimethylpenta-2,4-dienylidene]-6-methylidene-2H-pyrazine-5-carboxamide has a molecular weight of 400.53 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[2-(4-aminopiperidin-1-yl)ethyl]-N-carbamoyl-3-[(2Z)-2,3-dimethylpenta-2,4-dienylidene]-6-methylidene-2H-pyrazine-5-carboxamide is sourced from PubChem (CID 89318177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).