N-[7-benzyl-8-[3-(dimethylamino)-3-oxopropoxy]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide

C27H35N3O8 — CID 123329307

IUPACN-[7-benzyl-8-[3-(dimethylamino)-3-oxopropoxy]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
SMILESCOc1ccnc(C(=O)NC2COCC(Cc3ccccc3)C(OCCC(=O)N(C)C)C(C)OC2=O)c1O
InChIInChI=1S/C27H35N3O8/c1-17-25(37-13-11-22(31)30(2)3)19(14-18-8-6-5-7-9-18)15-36-16-20(27(34)38-17)29-26(33)23-24(32)21(35-4)10-12-28-23/h5-10,12,17,19-20,25,32H,11,13-16H2,1-4H3,(H,29,33)
InChIKeyVUXXNRICDIULJQ-UHFFFAOYSA-N
MW529.59 g/mol
LogP1.58
Rot. Bonds9

About N-[7-benzyl-8-[3-(dimethylamino)-3-oxopropoxy]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide

N-[7-benzyl-8-[3-(dimethylamino)-3-oxopropoxy]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide (PubChem CID 123329307) has the molecular formula C27H35N3O8 and a molecular weight of 529.59 g/mol. Its IUPAC name is N-[7-benzyl-8-[3-(dimethylamino)-3-oxopropoxy]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[7-benzyl-8-[3-(dimethylamino)-3-oxopropoxy]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
PubChem CID123329307
Molecular FormulaC27H35N3O8
Molecular Weight529.59 g/mol
Exact Mass529.24
IUPAC NameN-[7-benzyl-8-[3-(dimethylamino)-3-oxopropoxy]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
SMILESCOc1ccnc(C(=O)NC2COCC(Cc3ccccc3)C(OCCC(=O)N(C)C)C(C)OC2=O)c1O
InChIInChI=1S/C27H35N3O8/c1-17-25(37-13-11-22(31)30(2)3)19(14-18-8-6-5-7-9-18)15-36-16-20(27(34)38-17)29-26(33)23-24(32)21(35-4)10-12-28-23/h5-10,12,17,19-20,25,32H,11,13-16H2,1-4H3,(H,29,33)
InChIKeyVUXXNRICDIULJQ-UHFFFAOYSA-N
XLogP1.58
TPSA136.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 134462101
N-[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 118653471
N-[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 130196633
N-[(7R,8S,9S)-7-benzyl-9-methyl-8-(2-methylpropoxymethyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 134462067
N-[(3S,7R,8S,9S)-7-benzyl-9-methyl-8-(2-methylpropoxymethyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 118653443
N-[8-benzyl-9-methyl-2-oxo-7-(phenylmethoxymethoxy)-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 123279127
3-hydroxy-4-methoxy-N-[(3S,8R,9S)-9-methyl-2-oxo-8-(2-phenylethyl)-1,5-dioxonan-3-yl]pyridine-2-carboxamide
CID 130196636
N-(7-benzyl-8-hydroxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 20798330
[(6S,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate
CID 59879371
[8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] N-tert-butylcarbamate
CID 18682124
N-[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 118501745
N-[(3S,7R,8R,9S)-7-(cyclopropylmethyl)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 118653473

Frequently Asked Questions

What is the IUPAC name of N-[7-benzyl-8-[3-(dimethylamino)-3-oxopropoxy]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The IUPAC name of N-[7-benzyl-8-[3-(dimethylamino)-3-oxopropoxy]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide (CID 123329307) is N-[7-benzyl-8-[3-(dimethylamino)-3-oxopropoxy]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[7-benzyl-8-[3-(dimethylamino)-3-oxopropoxy]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[7-benzyl-8-[3-(dimethylamino)-3-oxopropoxy]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide is COc1ccnc(C(=O)NC2COCC(Cc3ccccc3)C(OCCC(=O)N(C)C)C(C)OC2=O)c1O.
What is the InChIKey of N-[7-benzyl-8-[3-(dimethylamino)-3-oxopropoxy]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The InChIKey is VUXXNRICDIULJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O8/c1-17-25(37-13-11-22(31)30(2)3)19(14-18-8-6-5-7-9-18)15-36-16-20(27(34)38-17)29-26(33)23-24(32)21(35-4)10-12-28-23/h5-10,12,17,19-20,25,32H,11,13-16H2,1-4H3,(H,29,33).
What are the key properties of N-[7-benzyl-8-[3-(dimethylamino)-3-oxopropoxy]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
N-[7-benzyl-8-[3-(dimethylamino)-3-oxopropoxy]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide has a molecular weight of 529.59 g/mol, XLogP of 1.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-benzyl-8-[3-(dimethylamino)-3-oxopropoxy]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide is sourced from PubChem (CID 123329307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).