[2-[[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate

C24H28N2O7 — CID 130196634

IUPAC[2-[[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
SMILESCOc1ccnc(C(=O)N[C@H]2COCC[C@@H](Cc3ccccc3)[C@H](C)OC2=O)c1OC(C)=O
InChIInChI=1S/C24H28N2O7/c1-15-18(13-17-7-5-4-6-8-17)10-12-31-14-19(24(29)32-15)26-23(28)21-22(33-16(2)27)20(30-3)9-11-25-21/h4-9,11,15,18-19H,10,12-14H2,1-3H3,(H,26,28)/t15-,18-,19-/m0/s1
InChIKeyVMEKJBBWFWPBBP-SNRMKQJTSA-N
MW456.50 g/mol
LogP2.32
Rot. Bonds6

About [2-[[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate

[2-[[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate (PubChem CID 130196634) has the molecular formula C24H28N2O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is [2-[[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate.

Molecular Properties

Compound Name[2-[[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
PubChem CID130196634
Molecular FormulaC24H28N2O7
Molecular Weight456.50 g/mol
Exact Mass456.19
IUPAC Name[2-[[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
SMILESCOc1ccnc(C(=O)N[C@H]2COCC[C@@H](Cc3ccccc3)[C@H](C)OC2=O)c1OC(C)=O
InChIInChI=1S/C24H28N2O7/c1-15-18(13-17-7-5-4-6-8-17)10-12-31-14-19(24(29)32-15)26-23(28)21-22(33-16(2)27)20(30-3)9-11-25-21/h4-9,11,15,18-19H,10,12-14H2,1-3H3,(H,26,28)/t15-,18-,19-/m0/s1
InChIKeyVMEKJBBWFWPBBP-SNRMKQJTSA-N
XLogP2.32
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

N-[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 130196633
[2-[[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 118653361
[2-[[8-benzyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 123694939
[2-[[(3S)-7-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 144995870
[2-[[(7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 126647384
[(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate
CID 59653317
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
[(3S,6S,7R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 130198976
[2-[[7-benzyl-9-methyl-8-(3-methylbutyl)-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 123576075
[4-methoxy-2-[[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate
CID 118653386
[2-[[(2R,4S,7S)-2-benzyl-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 144995934
[2-[[(2R,3S,4S,7S)-2-benzyl-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 118652485

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The IUPAC name of [2-[[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate (CID 130196634) is [2-[[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate.
What is the SMILES notation for [2-[[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The canonical SMILES for [2-[[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate is COc1ccnc(C(=O)N[C@H]2COCC[C@@H](Cc3ccccc3)[C@H](C)OC2=O)c1OC(C)=O.
What is the InChIKey of [2-[[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The InChIKey is VMEKJBBWFWPBBP-SNRMKQJTSA-N. The full InChI is InChI=1S/C24H28N2O7/c1-15-18(13-17-7-5-4-6-8-17)10-12-31-14-19(24(29)32-15)26-23(28)21-22(33-16(2)27)20(30-3)9-11-25-21/h4-9,11,15,18-19H,10,12-14H2,1-3H3,(H,26,28)/t15-,18-,19-/m0/s1.
What are the key properties of [2-[[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
[2-[[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate has a molecular weight of 456.50 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate is sourced from PubChem (CID 130196634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).