1-[(2S)-6-(1-but-3-enyl-6-methylidenediazinan-3-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone

C25H34N4O3 — CID 144846764

IUPAC1-[(2S)-6-(1-but-3-enyl-6-methylidenediazinan-3-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESC=CCCN1NC(c2ccc3c(c2)N(C(=O)C2CCCO2)C[C@H](C)N3C(C)=O)CCC1=C
InChIInChI=1S/C25H34N4O3/c1-5-6-13-28-17(2)9-11-21(26-28)20-10-12-22-23(15-20)27(16-18(3)29(22)19(4)30)25(31)24-8-7-14-32-24/h5,10,12,15,18,21,24,26H,1-2,6-9,11,13-14,16H2,3-4H3/t18-,21?,24?/m0/s1
InChIKeyNGGIIVBBFXWHON-SJDLUZLQSA-N
MW438.57 g/mol
LogP3.68
Rot. Bonds5

About 1-[(2S)-6-(1-but-3-enyl-6-methylidenediazinan-3-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone

1-[(2S)-6-(1-but-3-enyl-6-methylidenediazinan-3-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 144846764) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-[(2S)-6-(1-but-3-enyl-6-methylidenediazinan-3-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-6-(1-but-3-enyl-6-methylidenediazinan-3-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID144846764
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name1-[(2S)-6-(1-but-3-enyl-6-methylidenediazinan-3-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESC=CCCN1NC(c2ccc3c(c2)N(C(=O)C2CCCO2)C[C@H](C)N3C(C)=O)CCC1=C
InChIInChI=1S/C25H34N4O3/c1-5-6-13-28-17(2)9-11-21(26-28)20-10-12-22-23(15-20)27(16-18(3)29(22)19(4)30)25(31)24-8-7-14-32-24/h5,10,12,15,18,21,24,26H,1-2,6-9,11,13-14,16H2,3-4H3/t18-,21?,24?/m0/s1
InChIKeyNGGIIVBBFXWHON-SJDLUZLQSA-N
XLogP3.68
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-6-(1-but-3-enyl-6-methylidenediazinan-3-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-6-(1-but-3-enyl-6-methylidenediazinan-3-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone (CID 144846764) is 1-[(2S)-6-(1-but-3-enyl-6-methylidenediazinan-3-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-6-(1-but-3-enyl-6-methylidenediazinan-3-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-6-(1-but-3-enyl-6-methylidenediazinan-3-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone is C=CCCN1NC(c2ccc3c(c2)N(C(=O)C2CCCO2)C[C@H](C)N3C(C)=O)CCC1=C.
What is the InChIKey of 1-[(2S)-6-(1-but-3-enyl-6-methylidenediazinan-3-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is NGGIIVBBFXWHON-SJDLUZLQSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-5-6-13-28-17(2)9-11-21(26-28)20-10-12-22-23(15-20)27(16-18(3)29(22)19(4)30)25(31)24-8-7-14-32-24/h5,10,12,15,18,21,24,26H,1-2,6-9,11,13-14,16H2,3-4H3/t18-,21?,24?/m0/s1.
What are the key properties of 1-[(2S)-6-(1-but-3-enyl-6-methylidenediazinan-3-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[(2S)-6-(1-but-3-enyl-6-methylidenediazinan-3-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 438.57 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-6-(1-but-3-enyl-6-methylidenediazinan-3-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 144846764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).