(4R)-2-[(2R)-butan-2-yl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide

C24H34N2O3 — CID 95391569

IUPAC(4R)-2-[(2R)-butan-2-yl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESCC[C@@H](C)N1C(=O)c2ccccc2[C@@H](C(=O)NC[C@@H]2CCCO2)C12CCCCC2
InChIInChI=1S/C24H34N2O3/c1-3-17(2)26-23(28)20-12-6-5-11-19(20)21(24(26)13-7-4-8-14-24)22(27)25-16-18-10-9-15-29-18/h5-6,11-12,17-18,21H,3-4,7-10,13-16H2,1-2H3,(H,25,27)/t17-,18+,21+/m1/s1
InChIKeyUJTRLZADDMBHFV-LQWHRVPQSA-N
MW398.55 g/mol
LogP4.02
Rot. Bonds5

About (4R)-2-[(2R)-butan-2-yl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide

(4R)-2-[(2R)-butan-2-yl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (PubChem CID 95391569) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is (4R)-2-[(2R)-butan-2-yl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-[(2R)-butan-2-yl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
PubChem CID95391569
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name(4R)-2-[(2R)-butan-2-yl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESCC[C@@H](C)N1C(=O)c2ccccc2[C@@H](C(=O)NC[C@@H]2CCCO2)C12CCCCC2
InChIInChI=1S/C24H34N2O3/c1-3-17(2)26-23(28)20-12-6-5-11-19(20)21(24(26)13-7-4-8-14-24)22(27)25-16-18-10-9-15-29-18/h5-6,11-12,17-18,21H,3-4,7-10,13-16H2,1-2H3,(H,25,27)/t17-,18+,21+/m1/s1
InChIKeyUJTRLZADDMBHFV-LQWHRVPQSA-N
XLogP4.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R)-2-[(2R)-butan-2-yl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide with MolForge

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Related Compounds

(4S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95391331
(4S)-2-benzyl-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 95792434
(4R)-2-[(2R)-butan-2-yl]-N-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95369838
(4S)-2-[(2R)-butan-2-yl]-N-cyclopentyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 95389871
(4R)-N-[(2S)-butan-2-yl]-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 98233621
N-butan-2-yl-1-oxo-2-(oxolan-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 53368453
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-(4-carbamoylphenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95369737
(4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95391178
(4S)-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 95389535
(4R)-2-[(2R)-butan-2-yl]-N-(3-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95859054
(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

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[(2R)-butan-2-yl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The IUPAC name of (4R)-2-[(2R)-butan-2-yl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (CID 95391569) is (4R)-2-[(2R)-butan-2-yl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.
What is the SMILES notation for (4R)-2-[(2R)-butan-2-yl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The canonical SMILES for (4R)-2-[(2R)-butan-2-yl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is CC[C@@H](C)N1C(=O)c2ccccc2[C@@H](C(=O)NC[C@@H]2CCCO2)C12CCCCC2.
What is the InChIKey of (4R)-2-[(2R)-butan-2-yl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The InChIKey is UJTRLZADDMBHFV-LQWHRVPQSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-3-17(2)26-23(28)20-12-6-5-11-19(20)21(24(26)13-7-4-8-14-24)22(27)25-16-18-10-9-15-29-18/h5-6,11-12,17-18,21H,3-4,7-10,13-16H2,1-2H3,(H,25,27)/t17-,18+,21+/m1/s1.
What are the key properties of (4R)-2-[(2R)-butan-2-yl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
(4R)-2-[(2R)-butan-2-yl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide has a molecular weight of 398.55 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[(2R)-butan-2-yl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is sourced from PubChem (CID 95391569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).