(E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-(methanesulfonamido)-3-pyridinyl]prop-2-enamide

C32H35N5O5S — CID 19603520

IUPAC(E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-(methanesulfonamido)-3-pyridinyl]prop-2-enamide
SMILESCc1cc(C)c2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NS(C)(=O)=O)nc4)c3C)c2n1
InChIInChI=1S/C32H35N5O5S/c1-20-10-13-27(23(4)26(20)19-42-28-9-7-8-25-21(2)16-22(3)35-32(25)28)37(5)31(39)18-34-30(38)15-12-24-11-14-29(33-17-24)36-43(6,40)41/h7-17H,18-19H2,1-6H3,(H,33,36)(H,34,38)/b15-12+
InChIKeyYVOOWAZIWIOACP-NTCAYCPXSA-N
MW601.73 g/mol
LogP4.61
Rot. Bonds10

About (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-(methanesulfonamido)-3-pyridinyl]prop-2-enamide

(E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-(methanesulfonamido)-3-pyridinyl]prop-2-enamide (PubChem CID 19603520) has the molecular formula C32H35N5O5S and a molecular weight of 601.73 g/mol. Its IUPAC name is (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-(methanesulfonamido)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-(methanesulfonamido)-3-pyridinyl]prop-2-enamide
PubChem CID19603520
Molecular FormulaC32H35N5O5S
Molecular Weight601.73 g/mol
Exact Mass601.24
IUPAC Name(E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-(methanesulfonamido)-3-pyridinyl]prop-2-enamide
SMILESCc1cc(C)c2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NS(C)(=O)=O)nc4)c3C)c2n1
InChIInChI=1S/C32H35N5O5S/c1-20-10-13-27(23(4)26(20)19-42-28-9-7-8-25-21(2)16-22(3)35-32(25)28)37(5)31(39)18-34-30(38)15-12-24-11-14-29(33-17-24)36-43(6,40)41/h7-17H,18-19H2,1-6H3,(H,33,36)(H,34,38)/b15-12+
InChIKeyYVOOWAZIWIOACP-NTCAYCPXSA-N
XLogP4.61
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.73
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-(methanesulfonamido)-3-pyridinyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-(methanesulfonamido)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-(methanesulfonamido)-3-pyridinyl]prop-2-enamide (CID 19603520) is (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-(methanesulfonamido)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-(methanesulfonamido)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-(methanesulfonamido)-3-pyridinyl]prop-2-enamide is Cc1cc(C)c2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NS(C)(=O)=O)nc4)c3C)c2n1.
What is the InChIKey of (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-(methanesulfonamido)-3-pyridinyl]prop-2-enamide?
The InChIKey is YVOOWAZIWIOACP-NTCAYCPXSA-N. The full InChI is InChI=1S/C32H35N5O5S/c1-20-10-13-27(23(4)26(20)19-42-28-9-7-8-25-21(2)16-22(3)35-32(25)28)37(5)31(39)18-34-30(38)15-12-24-11-14-29(33-17-24)36-43(6,40)41/h7-17H,18-19H2,1-6H3,(H,33,36)(H,34,38)/b15-12+.
What are the key properties of (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-(methanesulfonamido)-3-pyridinyl]prop-2-enamide?
(E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-(methanesulfonamido)-3-pyridinyl]prop-2-enamide has a molecular weight of 601.73 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-(methanesulfonamido)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 19603520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).