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

C25H29N3O5S — CID 3715663

IUPAC2-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methoxy-5-nitrothiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
SMILESCOc1c(C(=O)N2CCC3(CCN(C(=O)CC4Cc5ccccc5C4)CC3)C2)csc1[N+](=O)[O-]
InChIInChI=1S/C25H29N3O5S/c1-33-22-20(15-34-24(22)28(31)32)23(30)27-11-8-25(16-27)6-9-26(10-7-25)21(29)14-17-12-18-4-2-3-5-19(18)13-17/h2-5,15,17H,6-14,16H2,1H3
InChIKeyNLZGQOKYKBRYIS-UHFFFAOYSA-N
MW483.59 g/mol
LogP3.92
Rot. Bonds5

About 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

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 (PubChem CID 3715663) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methoxy-5-nitrothiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
PubChem CID3715663
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name2-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methoxy-5-nitrothiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
SMILESCOc1c(C(=O)N2CCC3(CCN(C(=O)CC4Cc5ccccc5C4)CC3)C2)csc1[N+](=O)[O-]
InChIInChI=1S/C25H29N3O5S/c1-33-22-20(15-34-24(22)28(31)32)23(30)27-11-8-25(16-27)6-9-26(10-7-25)21(29)14-17-12-18-4-2-3-5-19(18)13-17/h2-5,15,17H,6-14,16H2,1H3
InChIKeyNLZGQOKYKBRYIS-UHFFFAOYSA-N
XLogP3.92
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(2,5-dimethoxyphenyl)-[2-(4-methoxy-5-nitrothiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3721809
2-(4-methoxy-5-nitrothiophene-3-carbonyl)-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide
CID 3863313
2-(2,3-dihydro-1H-inden-2-yl)-1-[2-[5-(2-nitrophenyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 3706628
2-(2,3-dihydro-1H-inden-2-yl)-1-[(3S)-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 97475682
1-benzothiophen-3-yl-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 122158370
8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3780697
2-(2,3-dihydro-1H-inden-2-yl)-1-[(3R)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 97418076
3-[2-[8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 3782615
N-cyclohexyl-8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3722675
2-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 3548432
8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3860223
2-(2,3-dihydro-1H-inden-2-yl)-1-[(5R)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 97418599

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(C(=O)N2CCC3(CCN(C(=O)CC4Cc5ccccc5C4)CC3)C2)csc1[N+](=O)[O-].
What is the InChIKey of 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?
The InChIKey is NLZGQOKYKBRYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-33-22-20(15-34-24(22)28(31)32)23(30)27-11-8-25(16-27)6-9-26(10-7-25)21(29)14-17-12-18-4-2-3-5-19(18)13-17/h2-5,15,17H,6-14,16H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 483.59 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3715663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).