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

C25H31N3O2 — CID 95391178

IUPAC(4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESCC[C@H](C)N1C(=O)c2ccccc2[C@@H](C(=O)NCc2cccnc2)C12CCCCC2
InChIInChI=1S/C25H31N3O2/c1-3-18(2)28-24(30)21-12-6-5-11-20(21)22(25(28)13-7-4-8-14-25)23(29)27-17-19-10-9-15-26-16-19/h5-6,9-12,15-16,18,22H,3-4,7-8,13-14,17H2,1-2H3,(H,27,29)/t18-,22-/m0/s1
InChIKeyLIUSSOTXFSYSSR-AVRDEDQJSA-N
MW405.54 g/mol
LogP4.44
Rot. Bonds5

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

(4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (PubChem CID 95391178) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
PubChem CID95391178
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name(4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESCC[C@H](C)N1C(=O)c2ccccc2[C@@H](C(=O)NCc2cccnc2)C12CCCCC2
InChIInChI=1S/C25H31N3O2/c1-3-18(2)28-24(30)21-12-6-5-11-20(21)22(25(28)13-7-4-8-14-25)23(29)27-17-19-10-9-15-26-16-19/h5-6,9-12,15-16,18,22H,3-4,7-8,13-14,17H2,1-2H3,(H,27,29)/t18-,22-/m0/s1
InChIKeyLIUSSOTXFSYSSR-AVRDEDQJSA-N
XLogP4.44
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(pyridin-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95390882
(4R)-1-oxo-2-phenyl-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 51721969
2-(2-methoxyethyl)-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 42653251
methyl 2-[(2-butan-2-yl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl)amino]acetate
CID 71709444
(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-cyclopropyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95391331
(4R)-2-[(2R)-butan-2-yl]-N-(3-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95859054
(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
(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
1-oxo-2-phenyl-N-(pyridin-4-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 42652431
(4S)-2-[(2S)-butan-2-yl]-N-(4-carbamoylphenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95369737

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The IUPAC name of (4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (CID 95391178) is (4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.
What is the SMILES notation for (4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The canonical SMILES for (4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is CC[C@H](C)N1C(=O)c2ccccc2[C@@H](C(=O)NCc2cccnc2)C12CCCCC2.
What is the InChIKey of (4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The InChIKey is LIUSSOTXFSYSSR-AVRDEDQJSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-3-18(2)28-24(30)21-12-6-5-11-20(21)22(25(28)13-7-4-8-14-25)23(29)27-17-19-10-9-15-26-16-19/h5-6,9-12,15-16,18,22H,3-4,7-8,13-14,17H2,1-2H3,(H,27,29)/t18-,22-/m0/s1.
What are the key properties of (4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
(4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide has a molecular weight of 405.54 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is sourced from PubChem (CID 95391178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).