N-[2-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethylcarbamoylamino]ethyl]prop-2-enamide

C39H39N7O6 — CID 135202514

About N-[2-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethylcarbamoylamino]ethyl]prop-2-enamide

N-[2-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethylcarbamoylamino]ethyl]prop-2-enamide (PubChem CID 135202514) has the molecular formula C39H39N7O6 and a molecular weight of 701.78 g/mol. Its IUPAC name is N-[2-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethylcarbamoylamino]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethylcarbamoylamino]ethyl]prop-2-enamide
• PubChem CID: 135202514
• Molecular Formula: C39H39N7O6
• Molecular Weight: 701.78 g/mol
• Exact Mass: 701.30
• IUPAC Name: N-[2-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethylcarbamoylamino]ethyl]prop-2-enamide
• SMILES: C=CC(=O)NCCNC(=O)NCCNCc1cc(C)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C#N)cc1OCc1cncc(C#N)c1
• InChI: InChI=1S/C39H39N7O6/c1-3-38(47)44-11-12-46-39(48)45-10-9-42-23-31-15-26(2)35(18-36(31)51-24-28-16-27(19-40)21-43-22-28)52-25-30-5-4-6-32(33(30)20-41)29-7-8-34-37(17-29)50-14-13-49-34/h3-8,15-18,21-22,42H,1,9-14,23-25H2,2H3,(H,44,47)(H2,45,46,48)
• InChIKey: VCWPVVLPSFOVSM-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 179.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.78
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethylcarbamoylamino]ethyl]prop-2-enamide?

The IUPAC name of N-[2-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethylcarbamoylamino]ethyl]prop-2-enamide (CID 135202514) is N-[2-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethylcarbamoylamino]ethyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethylcarbamoylamino]ethyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethylcarbamoylamino]ethyl]prop-2-enamide is C=CC(=O)NCCNC(=O)NCCNCc1cc(C)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C#N)cc1OCc1cncc(C#N)c1.

What is the InChIKey of N-[2-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethylcarbamoylamino]ethyl]prop-2-enamide?

The InChIKey is VCWPVVLPSFOVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N7O6/c1-3-38(47)44-11-12-46-39(48)45-10-9-42-23-31-15-26(2)35(18-36(31)51-24-28-16-27(19-40)21-43-22-28)52-25-30-5-4-6-32(33(30)20-41)29-7-8-34-37(17-29)50-14-13-49-34/h3-8,15-18,21-22,42H,1,9-14,23-25H2,2H3,(H,44,47)(H2,45,46,48).

What are the key properties of N-[2-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethylcarbamoylamino]ethyl]prop-2-enamide?

N-[2-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethylcarbamoylamino]ethyl]prop-2-enamide has a molecular weight of 701.78 g/mol, XLogP of 4.42, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethylcarbamoylamino]ethyl]prop-2-enamide is sourced from PubChem (CID 135202514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).