[2-[[8-(cyclopropylmethoxy)-9-methyl-2-oxo-7-(2-phenoxyethyl)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate

C30H38N2O8 — CID 123907839

IUPAC[2-[[8-(cyclopropylmethoxy)-9-methyl-2-oxo-7-(2-phenoxyethyl)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
SMILESCOc1ccnc(C(=O)NC2CCCC(CCOc3ccccc3)C(OCC3CC3)C(C)OC2=O)c1OC(C)=O
InChIInChI=1S/C30H38N2O8/c1-19-27(38-18-21-12-13-21)22(15-17-37-23-9-5-4-6-10-23)8-7-11-24(30(35)39-19)32-29(34)26-28(40-20(2)33)25(36-3)14-16-31-26/h4-6,9-10,14,16,19,21-22,24,27H,7-8,11-13,15,17-18H2,1-3H3,(H,32,34)
InChIKeyCSZNEMYHMPQQLB-UHFFFAOYSA-N
MW554.64 g/mol
LogP4.11
Rot. Bonds11

About [2-[[8-(cyclopropylmethoxy)-9-methyl-2-oxo-7-(2-phenoxyethyl)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate

[2-[[8-(cyclopropylmethoxy)-9-methyl-2-oxo-7-(2-phenoxyethyl)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate (PubChem CID 123907839) has the molecular formula C30H38N2O8 and a molecular weight of 554.64 g/mol. Its IUPAC name is [2-[[8-(cyclopropylmethoxy)-9-methyl-2-oxo-7-(2-phenoxyethyl)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate.

Molecular Properties

Compound Name[2-[[8-(cyclopropylmethoxy)-9-methyl-2-oxo-7-(2-phenoxyethyl)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
PubChem CID123907839
Molecular FormulaC30H38N2O8
Molecular Weight554.64 g/mol
Exact Mass554.26
IUPAC Name[2-[[8-(cyclopropylmethoxy)-9-methyl-2-oxo-7-(2-phenoxyethyl)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
SMILESCOc1ccnc(C(=O)NC2CCCC(CCOc3ccccc3)C(OCC3CC3)C(C)OC2=O)c1OC(C)=O
InChIInChI=1S/C30H38N2O8/c1-19-27(38-18-21-12-13-21)22(15-17-37-23-9-5-4-6-10-23)8-7-11-24(30(35)39-19)32-29(34)26-28(40-20(2)33)25(36-3)14-16-31-26/h4-6,9-10,14,16,19,21-22,24,27H,7-8,11-13,15,17-18H2,1-3H3,(H,32,34)
InChIKeyCSZNEMYHMPQQLB-UHFFFAOYSA-N
XLogP4.11
TPSA122.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[[8-(cyclopropylmethoxy)-9-methyl-2-oxo-7-(2-phenoxyethyl)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate with MolForge

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Related Compounds

[2-[[7-benzyl-9-methyl-8-(3-methylbutyl)-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 123576075
[2-[[(7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 126647384
[(2S,3R,4R,9S)-9-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate
CID 121455411
[2-[[(3S)-7,9-dimethyl-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 144822229
[2-[[(3S,7S,9S)-7,9-dimethyl-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 144662494
[4-methoxy-2-[[(3S,7S,8S,9S)-8-methoxy-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 90270762
[2-[[8-benzyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 123694939
[2-[(7-benzyl-9-methyl-2-oxo-8-phenoxyoxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 123411246
[2-[[8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 123522815
[2-[[7-(cyclopentylmethyl)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 123701974
[4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-8,9-diphenoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 121460363
[(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

Frequently Asked Questions

What is the IUPAC name of [2-[[8-(cyclopropylmethoxy)-9-methyl-2-oxo-7-(2-phenoxyethyl)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The IUPAC name of [2-[[8-(cyclopropylmethoxy)-9-methyl-2-oxo-7-(2-phenoxyethyl)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate (CID 123907839) is [2-[[8-(cyclopropylmethoxy)-9-methyl-2-oxo-7-(2-phenoxyethyl)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate.
What is the SMILES notation for [2-[[8-(cyclopropylmethoxy)-9-methyl-2-oxo-7-(2-phenoxyethyl)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The canonical SMILES for [2-[[8-(cyclopropylmethoxy)-9-methyl-2-oxo-7-(2-phenoxyethyl)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate is COc1ccnc(C(=O)NC2CCCC(CCOc3ccccc3)C(OCC3CC3)C(C)OC2=O)c1OC(C)=O.
What is the InChIKey of [2-[[8-(cyclopropylmethoxy)-9-methyl-2-oxo-7-(2-phenoxyethyl)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The InChIKey is CSZNEMYHMPQQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O8/c1-19-27(38-18-21-12-13-21)22(15-17-37-23-9-5-4-6-10-23)8-7-11-24(30(35)39-19)32-29(34)26-28(40-20(2)33)25(36-3)14-16-31-26/h4-6,9-10,14,16,19,21-22,24,27H,7-8,11-13,15,17-18H2,1-3H3,(H,32,34).
What are the key properties of [2-[[8-(cyclopropylmethoxy)-9-methyl-2-oxo-7-(2-phenoxyethyl)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
[2-[[8-(cyclopropylmethoxy)-9-methyl-2-oxo-7-(2-phenoxyethyl)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate has a molecular weight of 554.64 g/mol, XLogP of 4.11, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[8-(cyclopropylmethoxy)-9-methyl-2-oxo-7-(2-phenoxyethyl)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate is sourced from PubChem (CID 123907839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).