(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazol-9-yloxymethyl)-N-methylanilino]-2-oxoethyl]prop-2-enamide

C30H28Cl2N6O5 — CID 21254808

IUPAC(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazol-9-yloxymethyl)-N-methylanilino]-2-oxoethyl]prop-2-enamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c3nc3n4CCCO3)c2Cl)cn1
InChIInChI=1S/C30H28Cl2N6O5/c1-18(39)35-25-11-7-19(15-33-25)8-12-26(40)34-16-27(41)37(2)22-10-9-21(31)20(28(22)32)17-43-24-6-3-5-23-29(24)36-30-38(23)13-4-14-42-30/h3,5-12,15H,4,13-14,16-17H2,1-2H3,(H,34,40)(H,33,35,39)/b12-8+
InChIKeyWIQQRQNYBVYVKP-XYOKQWHBSA-N
MW623.50 g/mol
LogP4.85
Rot. Bonds9

About (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazol-9-yloxymethyl)-N-methylanilino]-2-oxoethyl]prop-2-enamide

(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazol-9-yloxymethyl)-N-methylanilino]-2-oxoethyl]prop-2-enamide (PubChem CID 21254808) has the molecular formula C30H28Cl2N6O5 and a molecular weight of 623.50 g/mol. Its IUPAC name is (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazol-9-yloxymethyl)-N-methylanilino]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazol-9-yloxymethyl)-N-methylanilino]-2-oxoethyl]prop-2-enamide
PubChem CID21254808
Molecular FormulaC30H28Cl2N6O5
Molecular Weight623.50 g/mol
Exact Mass622.15
IUPAC Name(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazol-9-yloxymethyl)-N-methylanilino]-2-oxoethyl]prop-2-enamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c3nc3n4CCCO3)c2Cl)cn1
InChIInChI=1S/C30H28Cl2N6O5/c1-18(39)35-25-11-7-19(15-33-25)8-12-26(40)34-16-27(41)37(2)22-10-9-21(31)20(28(22)32)17-43-24-6-3-5-23-29(24)36-30-38(23)13-4-14-42-30/h3,5-12,15H,4,13-14,16-17H2,1-2H3,(H,34,40)(H,33,35,39)/b12-8+
InChIKeyWIQQRQNYBVYVKP-XYOKQWHBSA-N
XLogP4.85
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.50
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazol-9-yloxymethyl)-N-methylanilino]-2-oxoethyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazol-9-yloxymethyl)-N-methylanilino]-2-oxoethyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazol-9-yloxymethyl)-N-methylanilino]-2-oxoethyl]prop-2-enamide (CID 21254808) is (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazol-9-yloxymethyl)-N-methylanilino]-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazol-9-yloxymethyl)-N-methylanilino]-2-oxoethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazol-9-yloxymethyl)-N-methylanilino]-2-oxoethyl]prop-2-enamide is CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c3nc3n4CCCO3)c2Cl)cn1.
What is the InChIKey of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazol-9-yloxymethyl)-N-methylanilino]-2-oxoethyl]prop-2-enamide?
The InChIKey is WIQQRQNYBVYVKP-XYOKQWHBSA-N. The full InChI is InChI=1S/C30H28Cl2N6O5/c1-18(39)35-25-11-7-19(15-33-25)8-12-26(40)34-16-27(41)37(2)22-10-9-21(31)20(28(22)32)17-43-24-6-3-5-23-29(24)36-30-38(23)13-4-14-42-30/h3,5-12,15H,4,13-14,16-17H2,1-2H3,(H,34,40)(H,33,35,39)/b12-8+.
What are the key properties of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazol-9-yloxymethyl)-N-methylanilino]-2-oxoethyl]prop-2-enamide?
(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazol-9-yloxymethyl)-N-methylanilino]-2-oxoethyl]prop-2-enamide has a molecular weight of 623.50 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazol-9-yloxymethyl)-N-methylanilino]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 21254808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).