2-(5-butyl-8-oxa-5-azaspiro[3.5]nonan-7-yl)-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide

C22H31N3O3 — CID 166285649

IUPAC2-(5-butyl-8-oxa-5-azaspiro[3.5]nonan-7-yl)-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide
SMILESCCCCN1CC(CC(=O)NC2C(=O)NCc3ccccc32)OCC12CCC2
InChIInChI=1S/C22H31N3O3/c1-2-3-11-25-14-17(28-15-22(25)9-6-10-22)12-19(26)24-20-18-8-5-4-7-16(18)13-23-21(20)27/h4-5,7-8,17,20H,2-3,6,9-15H2,1H3,(H,23,27)(H,24,26)
InChIKeyAJWUKFIMNDLJPF-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.29
Rot. Bonds6

About 2-(5-butyl-8-oxa-5-azaspiro[3.5]nonan-7-yl)-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide

2-(5-butyl-8-oxa-5-azaspiro[3.5]nonan-7-yl)-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide (PubChem CID 166285649) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-(5-butyl-8-oxa-5-azaspiro[3.5]nonan-7-yl)-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide.

Molecular Properties

Compound Name2-(5-butyl-8-oxa-5-azaspiro[3.5]nonan-7-yl)-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide
PubChem CID166285649
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name2-(5-butyl-8-oxa-5-azaspiro[3.5]nonan-7-yl)-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide
SMILESCCCCN1CC(CC(=O)NC2C(=O)NCc3ccccc32)OCC12CCC2
InChIInChI=1S/C22H31N3O3/c1-2-3-11-25-14-17(28-15-22(25)9-6-10-22)12-19(26)24-20-18-8-5-4-7-16(18)13-23-21(20)27/h4-5,7-8,17,20H,2-3,6,9-15H2,1H3,(H,23,27)(H,24,26)
InChIKeyAJWUKFIMNDLJPF-UHFFFAOYSA-N
XLogP2.29
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)piperidine-4-carboxamide
CID 167064888
2-[(4-cyanophenyl)methylsulfanyl]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide
CID 155965607
4-pentyl-2,4-dihydro-1H-isoquinolin-3-one
CID 67082403
methyl (4R)-3-oxo-2,4-dihydro-1H-isoquinoline-4-carboxylate
CID 124708708
N-(2,4-dioxopyrrolidin-3-yl)hexanamide
CID 163940017
2-[4-(9H-fluoren-9-ylmethoxycarbonyl)-7-oxa-4-azaspiro[2.5]octan-6-yl]acetic acid
CID 146155351
(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-5-yl)carbamic acid
CID 57368058
2-[5-(spiro[2.3]hexan-5-ylmethyl)-8-oxa-5-azaspiro[3.5]nonan-7-yl]-N-[3-(1,2,4-triazol-1-yl)cyclobutyl]acetamide
CID 167903207
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(9H-xanthen-9-yl)propanamide
CID 56547191
ethyl 2-methyl-5-(4-methylphenyl)-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrrole-3-carboxylate
CID 20879021
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-butylacetamide
CID 66396017
2,3-dihydroisoindol-1-one;2-(4-hydroxyphenyl)-3-methyl-1-pentylindol-5-ol
CID 23041892

Frequently Asked Questions

What is the IUPAC name of 2-(5-butyl-8-oxa-5-azaspiro[3.5]nonan-7-yl)-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide?
The IUPAC name of 2-(5-butyl-8-oxa-5-azaspiro[3.5]nonan-7-yl)-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide (CID 166285649) is 2-(5-butyl-8-oxa-5-azaspiro[3.5]nonan-7-yl)-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide.
What is the SMILES notation for 2-(5-butyl-8-oxa-5-azaspiro[3.5]nonan-7-yl)-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide?
The canonical SMILES for 2-(5-butyl-8-oxa-5-azaspiro[3.5]nonan-7-yl)-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide is CCCCN1CC(CC(=O)NC2C(=O)NCc3ccccc32)OCC12CCC2.
What is the InChIKey of 2-(5-butyl-8-oxa-5-azaspiro[3.5]nonan-7-yl)-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide?
The InChIKey is AJWUKFIMNDLJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-2-3-11-25-14-17(28-15-22(25)9-6-10-22)12-19(26)24-20-18-8-5-4-7-16(18)13-23-21(20)27/h4-5,7-8,17,20H,2-3,6,9-15H2,1H3,(H,23,27)(H,24,26).
What are the key properties of 2-(5-butyl-8-oxa-5-azaspiro[3.5]nonan-7-yl)-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide?
2-(5-butyl-8-oxa-5-azaspiro[3.5]nonan-7-yl)-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide has a molecular weight of 385.51 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-butyl-8-oxa-5-azaspiro[3.5]nonan-7-yl)-N-(3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)acetamide is sourced from PubChem (CID 166285649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).