(2,5-dimethoxyphenyl)-[2-(4-methoxy-5-nitrothiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone

C23H27N3O7S — CID 3721809

IUPAC(2,5-dimethoxyphenyl)-[2-(4-methoxy-5-nitrothiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
SMILESCOc1ccc(OC)c(C(=O)N2CCC3(CC2)CCN(C(=O)c2csc([N+](=O)[O-])c2OC)C3)c1
InChIInChI=1S/C23H27N3O7S/c1-31-15-4-5-18(32-2)16(12-15)20(27)24-9-6-23(7-10-24)8-11-25(14-23)21(28)17-13-34-22(26(29)30)19(17)33-3/h4-5,12-13H,6-11,14H2,1-3H3
InChIKeyGMAGHQYRPILWRC-UHFFFAOYSA-N
MW489.55 g/mol
LogP3.45
Rot. Bonds6

About (2,5-dimethoxyphenyl)-[2-(4-methoxy-5-nitrothiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone

(2,5-dimethoxyphenyl)-[2-(4-methoxy-5-nitrothiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone (PubChem CID 3721809) has the molecular formula C23H27N3O7S and a molecular weight of 489.55 g/mol. Its IUPAC name is (2,5-dimethoxyphenyl)-[2-(4-methoxy-5-nitrothiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethoxyphenyl)-[2-(4-methoxy-5-nitrothiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
PubChem CID3721809
Molecular FormulaC23H27N3O7S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC Name(2,5-dimethoxyphenyl)-[2-(4-methoxy-5-nitrothiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
SMILESCOc1ccc(OC)c(C(=O)N2CCC3(CC2)CCN(C(=O)c2csc([N+](=O)[O-])c2OC)C3)c1
InChIInChI=1S/C23H27N3O7S/c1-31-15-4-5-18(32-2)16(12-15)20(27)24-9-6-23(7-10-24)8-11-25(14-23)21(28)17-13-34-22(26(29)30)19(17)33-3/h4-5,12-13H,6-11,14H2,1-3H3
InChIKeyGMAGHQYRPILWRC-UHFFFAOYSA-N
XLogP3.45
TPSA111.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxy-5-nitrothiophene-3-carbonyl)-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide
CID 3863313
methyl 2-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6-nitrobenzoate
CID 3672768
2-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methoxy-5-nitrothiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 3715663
(2,5-dimethoxyphenyl)-[2-(5-methyl-1,2-oxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3852997
N-(1-adamantyl)-8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 3867914
8-(2,5-dimethoxybenzoyl)-N-(3,5-dimethoxyphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3548836
1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanone
CID 3866389
(2,5-dimethoxyphenyl)-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 74227669
(2-methoxy-5-methylphenyl)-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 112534319
1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one
CID 3359814
(4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 80701880
[2-(5-chloro-2-methoxybenzoyl)-2,8-diazaspiro[4.5]decan-8-yl]-(4-ethoxyphenyl)methanone
CID 4296379

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethoxyphenyl)-[2-(4-methoxy-5-nitrothiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone?
The IUPAC name of (2,5-dimethoxyphenyl)-[2-(4-methoxy-5-nitrothiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone (CID 3721809) is (2,5-dimethoxyphenyl)-[2-(4-methoxy-5-nitrothiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone.
What is the SMILES notation for (2,5-dimethoxyphenyl)-[2-(4-methoxy-5-nitrothiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone?
The canonical SMILES for (2,5-dimethoxyphenyl)-[2-(4-methoxy-5-nitrothiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone is COc1ccc(OC)c(C(=O)N2CCC3(CC2)CCN(C(=O)c2csc([N+](=O)[O-])c2OC)C3)c1.
What is the InChIKey of (2,5-dimethoxyphenyl)-[2-(4-methoxy-5-nitrothiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone?
The InChIKey is GMAGHQYRPILWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7S/c1-31-15-4-5-18(32-2)16(12-15)20(27)24-9-6-23(7-10-24)8-11-25(14-23)21(28)17-13-34-22(26(29)30)19(17)33-3/h4-5,12-13H,6-11,14H2,1-3H3.
What are the key properties of (2,5-dimethoxyphenyl)-[2-(4-methoxy-5-nitrothiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone?
(2,5-dimethoxyphenyl)-[2-(4-methoxy-5-nitrothiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone has a molecular weight of 489.55 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethoxyphenyl)-[2-(4-methoxy-5-nitrothiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 3721809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).