1-hydroxy-6-[[4,7,10-tris[(1-hydroxy-6-oxo-2-pyridinyl)methyl]-6-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridin-2-one

C35H46N8O8 — CID 171461095

IUPAC1-hydroxy-6-[[4,7,10-tris[(1-hydroxy-6-oxo-2-pyridinyl)methyl]-6-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridin-2-one
SMILESCC(C)C1CN(Cc2cccc(=O)n2O)CCN(Cc2cccc(=O)n2O)CCN(Cc2cccc(=O)n2O)CCN1Cc1cccc(=O)n1O
InChIInChI=1S/C35H46N8O8/c1-26(2)31-25-38(23-29-9-5-13-34(46)42(29)50)18-17-36(21-27-7-3-11-32(44)40(27)48)15-16-37(22-28-8-4-12-33(45)41(28)49)19-20-39(31)24-30-10-6-14-35(47)43(30)51/h3-14,26,31,48-51H,15-25H2,1-2H3
InChIKeyWNMLDMNIPFFCHR-UHFFFAOYSA-N
MW706.80 g/mol
LogP0.63
Rot. Bonds9

About 1-hydroxy-6-[[4,7,10-tris[(1-hydroxy-6-oxo-2-pyridinyl)methyl]-6-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridin-2-one

1-hydroxy-6-[[4,7,10-tris[(1-hydroxy-6-oxo-2-pyridinyl)methyl]-6-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridin-2-one (PubChem CID 171461095) has the molecular formula C35H46N8O8 and a molecular weight of 706.80 g/mol. Its IUPAC name is 1-hydroxy-6-[[4,7,10-tris[(1-hydroxy-6-oxo-2-pyridinyl)methyl]-6-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridin-2-one.

Molecular Properties

Compound Name1-hydroxy-6-[[4,7,10-tris[(1-hydroxy-6-oxo-2-pyridinyl)methyl]-6-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridin-2-one
PubChem CID171461095
Molecular FormulaC35H46N8O8
Molecular Weight706.80 g/mol
Exact Mass706.34
IUPAC Name1-hydroxy-6-[[4,7,10-tris[(1-hydroxy-6-oxo-2-pyridinyl)methyl]-6-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridin-2-one
SMILESCC(C)C1CN(Cc2cccc(=O)n2O)CCN(Cc2cccc(=O)n2O)CCN(Cc2cccc(=O)n2O)CCN1Cc1cccc(=O)n1O
InChIInChI=1S/C35H46N8O8/c1-26(2)31-25-38(23-29-9-5-13-34(46)42(29)50)18-17-36(21-27-7-3-11-32(44)40(27)48)15-16-37(22-28-8-4-12-33(45)41(28)49)19-20-39(31)24-30-10-6-14-35(47)43(30)51/h3-14,26,31,48-51H,15-25H2,1-2H3
InChIKeyWNMLDMNIPFFCHR-UHFFFAOYSA-N
XLogP0.63
TPSA181.88 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.80
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-hydroxy-6-[[4,7,10-tris[(1-hydroxy-6-oxo-2-pyridinyl)methyl]-6-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridin-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6-[[4,7,10-tris[(1-hydroxy-6-oxo-2-pyridinyl)methyl]-6-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridin-2-one?
The IUPAC name of 1-hydroxy-6-[[4,7,10-tris[(1-hydroxy-6-oxo-2-pyridinyl)methyl]-6-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridin-2-one (CID 171461095) is 1-hydroxy-6-[[4,7,10-tris[(1-hydroxy-6-oxo-2-pyridinyl)methyl]-6-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridin-2-one.
What is the SMILES notation for 1-hydroxy-6-[[4,7,10-tris[(1-hydroxy-6-oxo-2-pyridinyl)methyl]-6-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridin-2-one?
The canonical SMILES for 1-hydroxy-6-[[4,7,10-tris[(1-hydroxy-6-oxo-2-pyridinyl)methyl]-6-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridin-2-one is CC(C)C1CN(Cc2cccc(=O)n2O)CCN(Cc2cccc(=O)n2O)CCN(Cc2cccc(=O)n2O)CCN1Cc1cccc(=O)n1O.
What is the InChIKey of 1-hydroxy-6-[[4,7,10-tris[(1-hydroxy-6-oxo-2-pyridinyl)methyl]-6-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridin-2-one?
The InChIKey is WNMLDMNIPFFCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N8O8/c1-26(2)31-25-38(23-29-9-5-13-34(46)42(29)50)18-17-36(21-27-7-3-11-32(44)40(27)48)15-16-37(22-28-8-4-12-33(45)41(28)49)19-20-39(31)24-30-10-6-14-35(47)43(30)51/h3-14,26,31,48-51H,15-25H2,1-2H3.
What are the key properties of 1-hydroxy-6-[[4,7,10-tris[(1-hydroxy-6-oxo-2-pyridinyl)methyl]-6-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridin-2-one?
1-hydroxy-6-[[4,7,10-tris[(1-hydroxy-6-oxo-2-pyridinyl)methyl]-6-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridin-2-one has a molecular weight of 706.80 g/mol, XLogP of 0.63, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6-[[4,7,10-tris[(1-hydroxy-6-oxo-2-pyridinyl)methyl]-6-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridin-2-one is sourced from PubChem (CID 171461095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).