(4S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide

C22H30N2O2 — CID 95391331

IUPAC(4S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESCC[C@H](C)N1C(=O)c2ccccc2[C@H](C(=O)NC2CC2)C12CCCCC2
InChIInChI=1S/C22H30N2O2/c1-3-15(2)24-21(26)18-10-6-5-9-17(18)19(20(25)23-16-11-12-16)22(24)13-7-4-8-14-22/h5-6,9-10,15-16,19H,3-4,7-8,11-14H2,1-2H3,(H,23,25)/t15-,19+/m0/s1
InChIKeyPQCCFCTUQIKRFY-HNAYVOBHSA-N
MW354.49 g/mol
LogP4.01
Rot. Bonds4

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

(4S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (PubChem CID 95391331) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is (4S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.

Molecular Properties

Compound Name(4S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
PubChem CID95391331
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name(4S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESCC[C@H](C)N1C(=O)c2ccccc2[C@H](C(=O)NC2CC2)C12CCCCC2
InChIInChI=1S/C22H30N2O2/c1-3-15(2)24-21(26)18-10-6-5-9-17(18)19(20(25)23-16-11-12-16)22(24)13-7-4-8-14-22/h5-6,9-10,15-16,19H,3-4,7-8,11-14H2,1-2H3,(H,23,25)/t15-,19+/m0/s1
InChIKeyPQCCFCTUQIKRFY-HNAYVOBHSA-N
XLogP4.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide with MolForge

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Related Compounds

(4S)-2-[(2R)-butan-2-yl]-N-cyclopentyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 95389871
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
(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
(4R)-2-[(2R)-butan-2-yl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95391569
(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
(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]-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-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95391178
(4S)-N-cyclopropyl-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 29136406

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The IUPAC name of (4S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (CID 95391331) is (4S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.
What is the SMILES notation for (4S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The canonical SMILES for (4S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is CC[C@H](C)N1C(=O)c2ccccc2[C@H](C(=O)NC2CC2)C12CCCCC2.
What is the InChIKey of (4S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The InChIKey is PQCCFCTUQIKRFY-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-3-15(2)24-21(26)18-10-6-5-9-17(18)19(20(25)23-16-11-12-16)22(24)13-7-4-8-14-22/h5-6,9-10,15-16,19H,3-4,7-8,11-14H2,1-2H3,(H,23,25)/t15-,19+/m0/s1.
What are the key properties of (4S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
(4S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide has a molecular weight of 354.49 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is sourced from PubChem (CID 95391331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).