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

C27H27N3O2 — CID 42652431

IUPAC1-oxo-2-phenyl-N-(pyridin-4-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESO=C(NCc1ccncc1)C1c2ccccc2C(=O)N(c2ccccc2)C12CCCCC2
InChIInChI=1S/C27H27N3O2/c31-25(29-19-20-13-17-28-18-14-20)24-22-11-5-6-12-23(22)26(32)30(21-9-3-1-4-10-21)27(24)15-7-2-8-16-27/h1,3-6,9-14,17-18,24H,2,7-8,15-16,19H2,(H,29,31)
InChIKeyCGLZMINHSFCUDK-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.84
Rot. Bonds4

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

1-oxo-2-phenyl-N-(pyridin-4-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (PubChem CID 42652431) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-oxo-2-phenyl-N-(pyridin-4-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.

Molecular Properties

Compound Name1-oxo-2-phenyl-N-(pyridin-4-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
PubChem CID42652431
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name1-oxo-2-phenyl-N-(pyridin-4-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESO=C(NCc1ccncc1)C1c2ccccc2C(=O)N(c2ccccc2)C12CCCCC2
InChIInChI=1S/C27H27N3O2/c31-25(29-19-20-13-17-28-18-14-20)24-22-11-5-6-12-23(22)26(32)30(21-9-3-1-4-10-21)27(24)15-7-2-8-16-27/h1,3-6,9-14,17-18,24H,2,7-8,15-16,19H2,(H,29,31)
InChIKeyCGLZMINHSFCUDK-UHFFFAOYSA-N
XLogP4.84
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-1-oxo-2-phenyl-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 51721969
N-(2-methylpropyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 42653199
(4R)-N-(2-methylpropyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 51718203
N-(3-methylbutyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 45495444
N-(2-methoxyethyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 45493765
(4S)-1-oxo-2-phenyl-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 29133313
(4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95391178
N-(4-methyl-1,3-thiazol-2-yl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 42652827
2-(2-fluorophenyl)-1-oxo-N-(pyridin-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 45493003
(4R)-N-(2-methoxyphenyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 29139809
2-benzyl-1-oxo-N-(pyridin-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 42655597
2-(2-methoxyethyl)-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 42653251

Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-phenyl-N-(pyridin-4-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The IUPAC name of 1-oxo-2-phenyl-N-(pyridin-4-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (CID 42652431) is 1-oxo-2-phenyl-N-(pyridin-4-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.
What is the SMILES notation for 1-oxo-2-phenyl-N-(pyridin-4-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The canonical SMILES for 1-oxo-2-phenyl-N-(pyridin-4-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is O=C(NCc1ccncc1)C1c2ccccc2C(=O)N(c2ccccc2)C12CCCCC2.
What is the InChIKey of 1-oxo-2-phenyl-N-(pyridin-4-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The InChIKey is CGLZMINHSFCUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c31-25(29-19-20-13-17-28-18-14-20)24-22-11-5-6-12-23(22)26(32)30(21-9-3-1-4-10-21)27(24)15-7-2-8-16-27/h1,3-6,9-14,17-18,24H,2,7-8,15-16,19H2,(H,29,31).
What are the key properties of 1-oxo-2-phenyl-N-(pyridin-4-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
1-oxo-2-phenyl-N-(pyridin-4-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-phenyl-N-(pyridin-4-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is sourced from PubChem (CID 42652431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).