[4-(2-methylhexa-2,4-dien-3-yl)piperidin-1-yl]-(6-methyl-9-morpholin-4-yl-2H-1,5-diazonin-4-yl)methanone

C25H36N4O2 — CID 123408826

IUPAC[4-(2-methylhexa-2,4-dien-3-yl)piperidin-1-yl]-(6-methyl-9-morpholin-4-yl-2H-1,5-diazonin-4-yl)methanone
SMILESCC=CC(=C(C)C)C1CCN(C(=O)C2=CC/N=C(/N3CCOCC3)C=C/C(C)=N\2)CC1
InChIInChI=1S/C25H36N4O2/c1-5-6-22(19(2)3)21-10-13-29(14-11-21)25(30)23-9-12-26-24(8-7-20(4)27-23)28-15-17-31-18-16-28/h5-9,21H,10-18H2,1-4H3/b6-5?,8-7?,23-9?,26-24+,27-20-
InChIKeyUVKIKHSMHRNFGI-PFGBSMEDSA-N
MW424.59 g/mol
LogP3.78
Rot. Bonds3

About [4-(2-methylhexa-2,4-dien-3-yl)piperidin-1-yl]-(6-methyl-9-morpholin-4-yl-2H-1,5-diazonin-4-yl)methanone

[4-(2-methylhexa-2,4-dien-3-yl)piperidin-1-yl]-(6-methyl-9-morpholin-4-yl-2H-1,5-diazonin-4-yl)methanone (PubChem CID 123408826) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is [4-(2-methylhexa-2,4-dien-3-yl)piperidin-1-yl]-(6-methyl-9-morpholin-4-yl-2H-1,5-diazonin-4-yl)methanone.

Molecular Properties

Compound Name[4-(2-methylhexa-2,4-dien-3-yl)piperidin-1-yl]-(6-methyl-9-morpholin-4-yl-2H-1,5-diazonin-4-yl)methanone
PubChem CID123408826
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name[4-(2-methylhexa-2,4-dien-3-yl)piperidin-1-yl]-(6-methyl-9-morpholin-4-yl-2H-1,5-diazonin-4-yl)methanone
SMILESCC=CC(=C(C)C)C1CCN(C(=O)C2=CC/N=C(/N3CCOCC3)C=C/C(C)=N\2)CC1
InChIInChI=1S/C25H36N4O2/c1-5-6-22(19(2)3)21-10-13-29(14-11-21)25(30)23-9-12-26-24(8-7-20(4)27-23)28-15-17-31-18-16-28/h5-9,21H,10-18H2,1-4H3/b6-5?,8-7?,23-9?,26-24+,27-20-
InChIKeyUVKIKHSMHRNFGI-PFGBSMEDSA-N
XLogP3.78
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(Z)-2,3-dimethylpent-1-enyl]-5-ethyl-6-methylidene-3-pyridinyl]-7-[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 142511062
2-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-5-propan-2-yl-3-pyridinyl]-7-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 170020067

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylhexa-2,4-dien-3-yl)piperidin-1-yl]-(6-methyl-9-morpholin-4-yl-2H-1,5-diazonin-4-yl)methanone?
The IUPAC name of [4-(2-methylhexa-2,4-dien-3-yl)piperidin-1-yl]-(6-methyl-9-morpholin-4-yl-2H-1,5-diazonin-4-yl)methanone (CID 123408826) is [4-(2-methylhexa-2,4-dien-3-yl)piperidin-1-yl]-(6-methyl-9-morpholin-4-yl-2H-1,5-diazonin-4-yl)methanone.
What is the SMILES notation for [4-(2-methylhexa-2,4-dien-3-yl)piperidin-1-yl]-(6-methyl-9-morpholin-4-yl-2H-1,5-diazonin-4-yl)methanone?
The canonical SMILES for [4-(2-methylhexa-2,4-dien-3-yl)piperidin-1-yl]-(6-methyl-9-morpholin-4-yl-2H-1,5-diazonin-4-yl)methanone is CC=CC(=C(C)C)C1CCN(C(=O)C2=CC/N=C(/N3CCOCC3)C=C/C(C)=N\2)CC1.
What is the InChIKey of [4-(2-methylhexa-2,4-dien-3-yl)piperidin-1-yl]-(6-methyl-9-morpholin-4-yl-2H-1,5-diazonin-4-yl)methanone?
The InChIKey is UVKIKHSMHRNFGI-PFGBSMEDSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-5-6-22(19(2)3)21-10-13-29(14-11-21)25(30)23-9-12-26-24(8-7-20(4)27-23)28-15-17-31-18-16-28/h5-9,21H,10-18H2,1-4H3/b6-5?,8-7?,23-9?,26-24+,27-20-.
What are the key properties of [4-(2-methylhexa-2,4-dien-3-yl)piperidin-1-yl]-(6-methyl-9-morpholin-4-yl-2H-1,5-diazonin-4-yl)methanone?
[4-(2-methylhexa-2,4-dien-3-yl)piperidin-1-yl]-(6-methyl-9-morpholin-4-yl-2H-1,5-diazonin-4-yl)methanone has a molecular weight of 424.59 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylhexa-2,4-dien-3-yl)piperidin-1-yl]-(6-methyl-9-morpholin-4-yl-2H-1,5-diazonin-4-yl)methanone is sourced from PubChem (CID 123408826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).