6-[2'-oxo-5'-(piperidine-1-carbonyl)spiro[1,3-dioxane-2,3'-indole]-1'-yl]hexanenitrile

C23H29N3O4 — CID 46832981

IUPAC6-[2'-oxo-5'-(piperidine-1-carbonyl)spiro[1,3-dioxane-2,3'-indole]-1'-yl]hexanenitrile
SMILESN#CCCCCCN1C(=O)C2(OCCCO2)c2cc(C(=O)N3CCCCC3)ccc21
InChIInChI=1S/C23H29N3O4/c24-11-4-1-2-7-14-26-20-10-9-18(21(27)25-12-5-3-6-13-25)17-19(20)23(22(26)28)29-15-8-16-30-23/h9-10,17H,1-8,12-16H2
InChIKeyHSIMBSNBPJVEQF-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.33
Rot. Bonds6

About 6-[2'-oxo-5'-(piperidine-1-carbonyl)spiro[1,3-dioxane-2,3'-indole]-1'-yl]hexanenitrile

6-[2'-oxo-5'-(piperidine-1-carbonyl)spiro[1,3-dioxane-2,3'-indole]-1'-yl]hexanenitrile (PubChem CID 46832981) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 6-[2'-oxo-5'-(piperidine-1-carbonyl)spiro[1,3-dioxane-2,3'-indole]-1'-yl]hexanenitrile.

Molecular Properties

Compound Name6-[2'-oxo-5'-(piperidine-1-carbonyl)spiro[1,3-dioxane-2,3'-indole]-1'-yl]hexanenitrile
PubChem CID46832981
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name6-[2'-oxo-5'-(piperidine-1-carbonyl)spiro[1,3-dioxane-2,3'-indole]-1'-yl]hexanenitrile
SMILESN#CCCCCCN1C(=O)C2(OCCCO2)c2cc(C(=O)N3CCCCC3)ccc21
InChIInChI=1S/C23H29N3O4/c24-11-4-1-2-7-14-26-20-10-9-18(21(27)25-12-5-3-6-13-25)17-19(20)23(22(26)28)29-15-8-16-30-23/h9-10,17H,1-8,12-16H2
InChIKeyHSIMBSNBPJVEQF-UHFFFAOYSA-N
XLogP3.33
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1'-(2-methylpropyl)-5'-(piperidine-1-carbonyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 91475727
1'-(3-fluorophenyl)-5'-(piperidine-1-carbonyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 91308534
1'-(3-aminopropyl)-5'-bromospiro[1,3-dioxane-2,3'-indole]-2'-one
CID 58932582
5'-bromo-1'-butylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9177575
(3R)-1-(cyclopropylmethyl)-5-(piperidine-1-carbonyl)spiro[indole-3,2'-oxane]-2-one
CID 46831869
N-(1'-butyl-2'-oxospiro[1,3-dioxane-2,3'-indole]-5'-yl)cyclopentanecarboxamide
CID 46830977
4-[4-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)butanoylamino]-N-hydroxybenzamide
CID 90465904
5'-bromo-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 18889670
1'-[2-(4-acetylphenoxy)ethyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9177608
1-(4-cyanobutyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
CID 102711347
3-oxo-3-[4-(piperidine-1-carbonyl)phenyl]propanenitrile
CID 170943865
1'-(5-azidopentyl)-5'-fluorospiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 86579189

Frequently Asked Questions

What is the IUPAC name of 6-[2'-oxo-5'-(piperidine-1-carbonyl)spiro[1,3-dioxane-2,3'-indole]-1'-yl]hexanenitrile?
The IUPAC name of 6-[2'-oxo-5'-(piperidine-1-carbonyl)spiro[1,3-dioxane-2,3'-indole]-1'-yl]hexanenitrile (CID 46832981) is 6-[2'-oxo-5'-(piperidine-1-carbonyl)spiro[1,3-dioxane-2,3'-indole]-1'-yl]hexanenitrile.
What is the SMILES notation for 6-[2'-oxo-5'-(piperidine-1-carbonyl)spiro[1,3-dioxane-2,3'-indole]-1'-yl]hexanenitrile?
The canonical SMILES for 6-[2'-oxo-5'-(piperidine-1-carbonyl)spiro[1,3-dioxane-2,3'-indole]-1'-yl]hexanenitrile is N#CCCCCCN1C(=O)C2(OCCCO2)c2cc(C(=O)N3CCCCC3)ccc21.
What is the InChIKey of 6-[2'-oxo-5'-(piperidine-1-carbonyl)spiro[1,3-dioxane-2,3'-indole]-1'-yl]hexanenitrile?
The InChIKey is HSIMBSNBPJVEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c24-11-4-1-2-7-14-26-20-10-9-18(21(27)25-12-5-3-6-13-25)17-19(20)23(22(26)28)29-15-8-16-30-23/h9-10,17H,1-8,12-16H2.
What are the key properties of 6-[2'-oxo-5'-(piperidine-1-carbonyl)spiro[1,3-dioxane-2,3'-indole]-1'-yl]hexanenitrile?
6-[2'-oxo-5'-(piperidine-1-carbonyl)spiro[1,3-dioxane-2,3'-indole]-1'-yl]hexanenitrile has a molecular weight of 411.50 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2'-oxo-5'-(piperidine-1-carbonyl)spiro[1,3-dioxane-2,3'-indole]-1'-yl]hexanenitrile is sourced from PubChem (CID 46832981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).