(4S)-2-[(2R)-butan-2-yl]-N-cyclopentyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide

C23H32N2O2 — CID 95389871

IUPAC(4S)-2-[(2R)-butan-2-yl]-N-cyclopentyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCC[C@@H](C)N1C(=O)c2ccccc2[C@H](C(=O)NC2CCCC2)C12CCCC2
InChIInChI=1S/C23H32N2O2/c1-3-16(2)25-22(27)19-13-7-6-12-18(19)20(23(25)14-8-9-15-23)21(26)24-17-10-4-5-11-17/h6-7,12-13,16-17,20H,3-5,8-11,14-15H2,1-2H3,(H,24,26)/t16-,20-/m1/s1
InChIKeyMNXVYNMKHLCOQQ-OXQOHEQNSA-N
MW368.52 g/mol
LogP4.40
Rot. Bonds4

About (4S)-2-[(2R)-butan-2-yl]-N-cyclopentyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide

(4S)-2-[(2R)-butan-2-yl]-N-cyclopentyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (PubChem CID 95389871) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is (4S)-2-[(2R)-butan-2-yl]-N-cyclopentyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.

Molecular Properties

Compound Name(4S)-2-[(2R)-butan-2-yl]-N-cyclopentyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
PubChem CID95389871
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name(4S)-2-[(2R)-butan-2-yl]-N-cyclopentyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCC[C@@H](C)N1C(=O)c2ccccc2[C@H](C(=O)NC2CCCC2)C12CCCC2
InChIInChI=1S/C23H32N2O2/c1-3-16(2)25-22(27)19-13-7-6-12-18(19)20(23(25)14-8-9-15-23)21(26)24-17-10-4-5-11-17/h6-7,12-13,16-17,20H,3-5,8-11,14-15H2,1-2H3,(H,24,26)/t16-,20-/m1/s1
InChIKeyMNXVYNMKHLCOQQ-OXQOHEQNSA-N
XLogP4.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4S)-2-[(2R)-butan-2-yl]-N-cyclopentyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-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
methyl 2-[(2-butan-2-yl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl)amino]acetate
CID 71709444
methyl 2-[(2-butan-2-yl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl)amino]propanoate
CID 110210485
(4R)-2-[(2R)-butan-2-yl]-N-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95369838
(4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(pyridin-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95390882
(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-[(2R)-butan-2-yl]-N-(3-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95859054
(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
(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
(4S)-N-cyclopentyl-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 29134318
(4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95391178

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(2R)-butan-2-yl]-N-cyclopentyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The IUPAC name of (4S)-2-[(2R)-butan-2-yl]-N-cyclopentyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (CID 95389871) is (4S)-2-[(2R)-butan-2-yl]-N-cyclopentyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.
What is the SMILES notation for (4S)-2-[(2R)-butan-2-yl]-N-cyclopentyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The canonical SMILES for (4S)-2-[(2R)-butan-2-yl]-N-cyclopentyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is CC[C@@H](C)N1C(=O)c2ccccc2[C@H](C(=O)NC2CCCC2)C12CCCC2.
What is the InChIKey of (4S)-2-[(2R)-butan-2-yl]-N-cyclopentyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The InChIKey is MNXVYNMKHLCOQQ-OXQOHEQNSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-3-16(2)25-22(27)19-13-7-6-12-18(19)20(23(25)14-8-9-15-23)21(26)24-17-10-4-5-11-17/h6-7,12-13,16-17,20H,3-5,8-11,14-15H2,1-2H3,(H,24,26)/t16-,20-/m1/s1.
What are the key properties of (4S)-2-[(2R)-butan-2-yl]-N-cyclopentyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
(4S)-2-[(2R)-butan-2-yl]-N-cyclopentyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide has a molecular weight of 368.52 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(2R)-butan-2-yl]-N-cyclopentyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is sourced from PubChem (CID 95389871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).