N-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide

C24H35N3O3 — CID 131640102

IUPACN-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
SMILESCCCCNC(=O)N1CCC2(CC1)CC(CC(=O)N1CCCC1)c1ccccc1O2
InChIInChI=1S/C24H35N3O3/c1-2-3-12-25-23(29)27-15-10-24(11-16-27)18-19(17-22(28)26-13-6-7-14-26)20-8-4-5-9-21(20)30-24/h4-5,8-9,19H,2-3,6-7,10-18H2,1H3,(H,25,29)
InChIKeyKEQUFXCQBUWUMO-UHFFFAOYSA-N
MW413.56 g/mol
LogP3.91
Rot. Bonds5

About N-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide

N-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide (PubChem CID 131640102) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is N-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound NameN-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
PubChem CID131640102
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC NameN-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
SMILESCCCCNC(=O)N1CCC2(CC1)CC(CC(=O)N1CCCC1)c1ccccc1O2
InChIInChI=1S/C24H35N3O3/c1-2-3-12-25-23(29)27-15-10-24(11-16-27)18-19(17-22(28)26-13-6-7-14-26)20-8-4-5-9-21(20)30-24/h4-5,8-9,19H,2-3,6-7,10-18H2,1H3,(H,25,29)
InChIKeyKEQUFXCQBUWUMO-UHFFFAOYSA-N
XLogP3.91
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4S)-1'-(furan-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-1-pyrrolidin-1-ylethanone
CID 97376322
(4R)-N-cyclopentyl-4-[2-(cyclopropylamino)-2-oxoethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
CID 97401154
N,N-diethyl-2-[(4S)-1'-(2-methoxyacetyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 97376617
N-cyclopropyl-2-[1'-(2-methoxyacetyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 131661571
tert-butyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 86334777
N,N-diethyl-2-[(4R)-1'-(oxane-4-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 97376622
4-[2-(dimethylamino)-2-oxoethyl]-N-(3-methylphenyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
CID 131656956
N-propan-2-yl-2-[1'-(pyridine-4-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 131646412
2-[(4S)-1'-ethylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N,N-dimethylacetamide
CID 97376317
N-cyclopropyl-2-[(4S)-1'-(oxane-4-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 97401157
N,N-diethyl-2-[1'-(2-methylbenzoyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 131638325
2-[1'-(furan-2-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-methylacetamide
CID 131659016

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide?
The IUPAC name of N-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide (CID 131640102) is N-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for N-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide?
The canonical SMILES for N-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide is CCCCNC(=O)N1CCC2(CC1)CC(CC(=O)N1CCCC1)c1ccccc1O2.
What is the InChIKey of N-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide?
The InChIKey is KEQUFXCQBUWUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-2-3-12-25-23(29)27-15-10-24(11-16-27)18-19(17-22(28)26-13-6-7-14-26)20-8-4-5-9-21(20)30-24/h4-5,8-9,19H,2-3,6-7,10-18H2,1H3,(H,25,29).
What are the key properties of N-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide?
N-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide has a molecular weight of 413.56 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 131640102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).