methyl 2-[(2-butan-2-yl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl)amino]acetate

C22H30N2O4 — CID 71709444

IUPACmethyl 2-[(2-butan-2-yl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl)amino]acetate
SMILESCCC(C)N1C(=O)c2ccccc2C(C(=O)NCC(=O)OC)C12CCCCC2
InChIInChI=1S/C22H30N2O4/c1-4-15(2)24-21(27)17-11-7-6-10-16(17)19(20(26)23-14-18(25)28-3)22(24)12-8-5-9-13-22/h6-7,10-11,15,19H,4-5,8-9,12-14H2,1-3H3,(H,23,26)
InChIKeyGVWXFALHHOBWLY-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.02
Rot. Bonds5

About methyl 2-[(2-butan-2-yl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl)amino]acetate

methyl 2-[(2-butan-2-yl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl)amino]acetate (PubChem CID 71709444) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is methyl 2-[(2-butan-2-yl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-butan-2-yl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl)amino]acetate
PubChem CID71709444
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Namemethyl 2-[(2-butan-2-yl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl)amino]acetate
SMILESCCC(C)N1C(=O)c2ccccc2C(C(=O)NCC(=O)OC)C12CCCCC2
InChIInChI=1S/C22H30N2O4/c1-4-15(2)24-21(27)17-11-7-6-10-16(17)19(20(26)23-14-18(25)28-3)22(24)12-8-5-9-13-22/h6-7,10-11,15,19H,4-5,8-9,12-14H2,1-3H3,(H,23,26)
InChIKeyGVWXFALHHOBWLY-UHFFFAOYSA-N
XLogP3.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2-butan-2-yl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl)amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

(4R)-2-[(2R)-butan-2-yl]-N-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95369838
methyl 2-[(2-butan-2-yl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl)amino]propanoate
CID 110210485
(4S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95391331
(4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(pyridin-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95390882
(4S)-2-[(2R)-butan-2-yl]-N-cyclopentyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 95389871
(4R)-2-[(2R)-butan-2-yl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95391569
(4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95391178
methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate
CID 42651557
(4S)-2-[(2S)-butan-2-yl]-N-(4-carbamoylphenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95369737
(4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(1,3,4-thiadiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95389784
methyl 2-[[(4S)-2-(2-fluorophenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate
CID 51718770
(4S)-2-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95390224

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-butan-2-yl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl)amino]acetate?
The IUPAC name of methyl 2-[(2-butan-2-yl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl)amino]acetate (CID 71709444) is methyl 2-[(2-butan-2-yl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl)amino]acetate.
What is the SMILES notation for methyl 2-[(2-butan-2-yl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl)amino]acetate?
The canonical SMILES for methyl 2-[(2-butan-2-yl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl)amino]acetate is CCC(C)N1C(=O)c2ccccc2C(C(=O)NCC(=O)OC)C12CCCCC2.
What is the InChIKey of methyl 2-[(2-butan-2-yl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl)amino]acetate?
The InChIKey is GVWXFALHHOBWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-4-15(2)24-21(27)17-11-7-6-10-16(17)19(20(26)23-14-18(25)28-3)22(24)12-8-5-9-13-22/h6-7,10-11,15,19H,4-5,8-9,12-14H2,1-3H3,(H,23,26).
What are the key properties of methyl 2-[(2-butan-2-yl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl)amino]acetate?
methyl 2-[(2-butan-2-yl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl)amino]acetate has a molecular weight of 386.49 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-butan-2-yl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl)amino]acetate is sourced from PubChem (CID 71709444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).