(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide

C29H28Cl2N6O5 — CID 10675243

IUPAC(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide
SMILESCOc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(C)=O)nc4)c3Cl)cccc2n1C
InChIInChI=1S/C29H28Cl2N6O5/c1-17(38)34-24-12-8-18(14-32-24)9-13-25(39)33-15-26(40)36(2)21-11-10-20(30)19(27(21)31)16-42-23-7-5-6-22-28(23)35-29(41-4)37(22)3/h5-14H,15-16H2,1-4H3,(H,33,39)(H,32,34,38)/b13-9+
InChIKeyTWDJDTQMTNVTGO-UKTHLTGXSA-N
MW611.49 g/mol
LogP4.61
Rot. Bonds10

About (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide

(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide (PubChem CID 10675243) has the molecular formula C29H28Cl2N6O5 and a molecular weight of 611.49 g/mol. Its IUPAC name is (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide
PubChem CID10675243
Molecular FormulaC29H28Cl2N6O5
Molecular Weight611.49 g/mol
Exact Mass610.15
IUPAC Name(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide
SMILESCOc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(C)=O)nc4)c3Cl)cccc2n1C
InChIInChI=1S/C29H28Cl2N6O5/c1-17(38)34-24-12-8-18(14-32-24)9-13-25(39)33-15-26(40)36(2)21-11-10-20(30)19(27(21)31)16-42-23-7-5-6-22-28(23)35-29(41-4)37(22)3/h5-14H,15-16H2,1-4H3,(H,33,39)(H,32,34,38)/b13-9+
InChIKeyTWDJDTQMTNVTGO-UKTHLTGXSA-N
XLogP4.61
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.49
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide (CID 10675243) is (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-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-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide is COc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(C)=O)nc4)c3Cl)cccc2n1C.
What is the InChIKey of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide?
The InChIKey is TWDJDTQMTNVTGO-UKTHLTGXSA-N. The full InChI is InChI=1S/C29H28Cl2N6O5/c1-17(38)34-24-12-8-18(14-32-24)9-13-25(39)33-15-26(40)36(2)21-11-10-20(30)19(27(21)31)16-42-23-7-5-6-22-28(23)35-29(41-4)37(22)3/h5-14H,15-16H2,1-4H3,(H,33,39)(H,32,34,38)/b13-9+.
What are the key properties of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide?
(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide has a molecular weight of 611.49 g/mol, XLogP of 4.61, 10 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-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 10675243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).