1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]prop-2-en-1-one

C30H30N4O6 — CID 123976851

IUPAC1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]prop-2-en-1-one
SMILESCOc1ccc(Nc2ncccc2C=CC(=O)c2cccnc2Nc2cc(CO)c(CO)c(OC)c2)cc1OC
InChIInChI=1S/C30H30N4O6/c1-38-26-11-9-21(15-28(26)40-3)33-29-19(6-4-12-31-29)8-10-25(37)23-7-5-13-32-30(23)34-22-14-20(17-35)24(18-36)27(16-22)39-2/h4-16,35-36H,17-18H2,1-3H3,(H,31,33)(H,32,34)
InChIKeyJDAZZTVSVCPHLP-UHFFFAOYSA-N
MW542.59 g/mol
LogP4.87
Rot. Bonds12

About 1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]prop-2-en-1-one

1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]prop-2-en-1-one (PubChem CID 123976851) has the molecular formula C30H30N4O6 and a molecular weight of 542.59 g/mol. Its IUPAC name is 1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]prop-2-en-1-one
PubChem CID123976851
Molecular FormulaC30H30N4O6
Molecular Weight542.59 g/mol
Exact Mass542.22
IUPAC Name1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]prop-2-en-1-one
SMILESCOc1ccc(Nc2ncccc2C=CC(=O)c2cccnc2Nc2cc(CO)c(CO)c(OC)c2)cc1OC
InChIInChI=1S/C30H30N4O6/c1-38-26-11-9-21(15-28(26)40-3)33-29-19(6-4-12-31-29)8-10-25(37)23-7-5-13-32-30(23)34-22-14-20(17-35)24(18-36)27(16-22)39-2/h4-16,35-36H,17-18H2,1-3H3,(H,31,33)(H,32,34)
InChIKeyJDAZZTVSVCPHLP-UHFFFAOYSA-N
XLogP4.87
TPSA135.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]prop-2-en-1-one?
The IUPAC name of 1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]prop-2-en-1-one (CID 123976851) is 1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]prop-2-en-1-one is COc1ccc(Nc2ncccc2C=CC(=O)c2cccnc2Nc2cc(CO)c(CO)c(OC)c2)cc1OC.
What is the InChIKey of 1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]prop-2-en-1-one?
The InChIKey is JDAZZTVSVCPHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O6/c1-38-26-11-9-21(15-28(26)40-3)33-29-19(6-4-12-31-29)8-10-25(37)23-7-5-13-32-30(23)34-22-14-20(17-35)24(18-36)27(16-22)39-2/h4-16,35-36H,17-18H2,1-3H3,(H,31,33)(H,32,34).
What are the key properties of 1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]prop-2-en-1-one?
1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]prop-2-en-1-one has a molecular weight of 542.59 g/mol, XLogP of 4.87, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 123976851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).