3-(6-acetamido-3-pyridinyl)-N-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]methylamino]-2-oxoethyl]prop-2-enamide

C30H27Cl2N5O4 — CID 68771094

IUPAC3-(6-acetamido-3-pyridinyl)-N-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]methylamino]-2-oxoethyl]prop-2-enamide
SMILESCC(=O)Nc1ccc(C=CC(=O)NCC(=O)NCc2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cn1
InChIInChI=1S/C30H27Cl2N5O4/c1-18-6-9-21-4-3-5-25(30(21)36-18)41-17-23-24(31)11-10-22(29(23)32)15-34-28(40)16-35-27(39)13-8-20-7-12-26(33-14-20)37-19(2)38/h3-14H,15-17H2,1-2H3,(H,34,40)(H,35,39)(H,33,37,38)
InChIKeyNUPHAEQPTQNXOE-UHFFFAOYSA-N
MW592.48 g/mol
LogP5.23
Rot. Bonds10

About 3-(6-acetamido-3-pyridinyl)-N-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]methylamino]-2-oxoethyl]prop-2-enamide

3-(6-acetamido-3-pyridinyl)-N-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]methylamino]-2-oxoethyl]prop-2-enamide (PubChem CID 68771094) has the molecular formula C30H27Cl2N5O4 and a molecular weight of 592.48 g/mol. Its IUPAC name is 3-(6-acetamido-3-pyridinyl)-N-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]methylamino]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(6-acetamido-3-pyridinyl)-N-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]methylamino]-2-oxoethyl]prop-2-enamide
PubChem CID68771094
Molecular FormulaC30H27Cl2N5O4
Molecular Weight592.48 g/mol
Exact Mass591.14
IUPAC Name3-(6-acetamido-3-pyridinyl)-N-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]methylamino]-2-oxoethyl]prop-2-enamide
SMILESCC(=O)Nc1ccc(C=CC(=O)NCC(=O)NCc2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cn1
InChIInChI=1S/C30H27Cl2N5O4/c1-18-6-9-21-4-3-5-25(30(21)36-18)41-17-23-24(31)11-10-22(29(23)32)15-34-28(40)16-35-27(39)13-8-20-7-12-26(33-14-20)37-19(2)38/h3-14H,15-17H2,1-2H3,(H,34,40)(H,35,39)(H,33,37,38)
InChIKeyNUPHAEQPTQNXOE-UHFFFAOYSA-N
XLogP5.23
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.48
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-acetamido-3-pyridinyl)-N-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]methylamino]-2-oxoethyl]prop-2-enamide?
The IUPAC name of 3-(6-acetamido-3-pyridinyl)-N-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]methylamino]-2-oxoethyl]prop-2-enamide (CID 68771094) is 3-(6-acetamido-3-pyridinyl)-N-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]methylamino]-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for 3-(6-acetamido-3-pyridinyl)-N-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]methylamino]-2-oxoethyl]prop-2-enamide?
The canonical SMILES for 3-(6-acetamido-3-pyridinyl)-N-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]methylamino]-2-oxoethyl]prop-2-enamide is CC(=O)Nc1ccc(C=CC(=O)NCC(=O)NCc2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cn1.
What is the InChIKey of 3-(6-acetamido-3-pyridinyl)-N-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]methylamino]-2-oxoethyl]prop-2-enamide?
The InChIKey is NUPHAEQPTQNXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2N5O4/c1-18-6-9-21-4-3-5-25(30(21)36-18)41-17-23-24(31)11-10-22(29(23)32)15-34-28(40)16-35-27(39)13-8-20-7-12-26(33-14-20)37-19(2)38/h3-14H,15-17H2,1-2H3,(H,34,40)(H,35,39)(H,33,37,38).
What are the key properties of 3-(6-acetamido-3-pyridinyl)-N-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]methylamino]-2-oxoethyl]prop-2-enamide?
3-(6-acetamido-3-pyridinyl)-N-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]methylamino]-2-oxoethyl]prop-2-enamide has a molecular weight of 592.48 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-acetamido-3-pyridinyl)-N-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]methylamino]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 68771094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).