4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

C30H39N7O6 — CID 136716589

IUPAC4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(/C=N/CCN2CCN(CC/N=C/c3c(CO)cnc(C)c3O)C2c2c(CO)cnc(C)c2O)c1O
InChIInChI=1S/C30H39N7O6/c1-18-27(41)24(21(15-38)10-33-18)13-31-4-6-36-8-9-37(30(36)26-23(17-40)12-35-20(3)29(26)43)7-5-32-14-25-22(16-39)11-34-19(2)28(25)42/h10-14,30,38-43H,4-9,15-17H2,1-3H3/b31-13+,32-14+
InChIKeyNFASUWMLSWXJFT-GCFMLEDASA-N
MW593.69 g/mol
LogP1.24
Rot. Bonds12

About 4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (PubChem CID 136716589) has the molecular formula C30H39N7O6 and a molecular weight of 593.69 g/mol. Its IUPAC name is 4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.

Molecular Properties

Compound Name4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
PubChem CID136716589
Molecular FormulaC30H39N7O6
Molecular Weight593.69 g/mol
Exact Mass593.30
IUPAC Name4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(/C=N/CCN2CCN(CC/N=C/c3c(CO)cnc(C)c3O)C2c2c(CO)cnc(C)c2O)c1O
InChIInChI=1S/C30H39N7O6/c1-18-27(41)24(21(15-38)10-33-18)13-31-4-6-36-8-9-37(30(36)26-23(17-40)12-35-20(3)29(26)43)7-5-32-14-25-22(16-39)11-34-19(2)28(25)42/h10-14,30,38-43H,4-9,15-17H2,1-3H3/b31-13+,32-14+
InChIKeyNFASUWMLSWXJFT-GCFMLEDASA-N
XLogP1.24
TPSA191.25 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500593.69
LogP ≤ 51.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The IUPAC name of 4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (CID 136716589) is 4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.
What is the SMILES notation for 4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The canonical SMILES for 4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is Cc1ncc(CO)c(/C=N/CCN2CCN(CC/N=C/c3c(CO)cnc(C)c3O)C2c2c(CO)cnc(C)c2O)c1O.
What is the InChIKey of 4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The InChIKey is NFASUWMLSWXJFT-GCFMLEDASA-N. The full InChI is InChI=1S/C30H39N7O6/c1-18-27(41)24(21(15-38)10-33-18)13-31-4-6-36-8-9-37(30(36)26-23(17-40)12-35-20(3)29(26)43)7-5-32-14-25-22(16-39)11-34-19(2)28(25)42/h10-14,30,38-43H,4-9,15-17H2,1-3H3/b31-13+,32-14+.
What are the key properties of 4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol has a molecular weight of 593.69 g/mol, XLogP of 1.24, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is sourced from PubChem (CID 136716589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).