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

C34H31Cl2N7O5 — CID 10394861

IUPAC(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[[2-methoxy-1-(pyridin-2-ylmethyl)benzimidazol-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)cccc2n1Cc1ccccn1
InChIInChI=1S/C34H31Cl2N7O5/c1-21(44)40-29-14-10-22(17-38-29)11-15-30(45)39-18-31(46)42(2)26-13-12-25(35)24(32(26)36)20-48-28-9-6-8-27-33(28)41-34(47-3)43(27)19-23-7-4-5-16-37-23/h4-17H,18-20H2,1-3H3,(H,39,45)(H,38,40,44)/b15-11+
InChIKeyKXMCFJQQOFOBKN-RVDMUPIBSA-N
MW688.57 g/mol
LogP5.52
Rot. Bonds12

About (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[[2-methoxy-1-(pyridin-2-ylmethyl)benzimidazol-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-(pyridin-2-ylmethyl)benzimidazol-4-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide (PubChem CID 10394861) has the molecular formula C34H31Cl2N7O5 and a molecular weight of 688.57 g/mol. Its IUPAC name is (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[[2-methoxy-1-(pyridin-2-ylmethyl)benzimidazol-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-(pyridin-2-ylmethyl)benzimidazol-4-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide
PubChem CID10394861
Molecular FormulaC34H31Cl2N7O5
Molecular Weight688.57 g/mol
Exact Mass687.18
IUPAC Name(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[[2-methoxy-1-(pyridin-2-ylmethyl)benzimidazol-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)cccc2n1Cc1ccccn1
InChIInChI=1S/C34H31Cl2N7O5/c1-21(44)40-29-14-10-22(17-38-29)11-15-30(45)39-18-31(46)42(2)26-13-12-25(35)24(32(26)36)20-48-28-9-6-8-27-33(28)41-34(47-3)43(27)19-23-7-4-5-16-37-23/h4-17H,18-20H2,1-3H3,(H,39,45)(H,38,40,44)/b15-11+
InChIKeyKXMCFJQQOFOBKN-RVDMUPIBSA-N
XLogP5.52
TPSA140.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.57
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(pyridin-2-ylmethyl)benzimidazol-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-(pyridin-2-ylmethyl)benzimidazol-4-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide (CID 10394861) is (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[[2-methoxy-1-(pyridin-2-ylmethyl)benzimidazol-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-(pyridin-2-ylmethyl)benzimidazol-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-(pyridin-2-ylmethyl)benzimidazol-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)cccc2n1Cc1ccccn1.
What is the InChIKey of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[[2-methoxy-1-(pyridin-2-ylmethyl)benzimidazol-4-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide?
The InChIKey is KXMCFJQQOFOBKN-RVDMUPIBSA-N. The full InChI is InChI=1S/C34H31Cl2N7O5/c1-21(44)40-29-14-10-22(17-38-29)11-15-30(45)39-18-31(46)42(2)26-13-12-25(35)24(32(26)36)20-48-28-9-6-8-27-33(28)41-34(47-3)43(27)19-23-7-4-5-16-37-23/h4-17H,18-20H2,1-3H3,(H,39,45)(H,38,40,44)/b15-11+.
What are the key properties of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[[2-methoxy-1-(pyridin-2-ylmethyl)benzimidazol-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-(pyridin-2-ylmethyl)benzimidazol-4-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide has a molecular weight of 688.57 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 9 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-(pyridin-2-ylmethyl)benzimidazol-4-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 10394861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).