3-cyclohexyl-1-[4-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]phenyl]propan-1-one

C29H31NO2 — CID 169424755

IUPAC3-cyclohexyl-1-[4-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]phenyl]propan-1-one
SMILESO=C(CCC1CCCCC1)c1ccc([C@@H]2C[C@H]2C(=O)Cc2ccc3cnccc3c2)cc1
InChIInChI=1S/C29H31NO2/c31-28(13-7-20-4-2-1-3-5-20)23-11-9-22(10-12-23)26-18-27(26)29(32)17-21-6-8-25-19-30-15-14-24(25)16-21/h6,8-12,14-16,19-20,26-27H,1-5,7,13,17-18H2/t26-,27+/m0/s1
InChIKeyDIXYHLQWDMPZLT-RRPNLBNLSA-N
MW425.57 g/mol
LogP6.69
Rot. Bonds8

About 3-cyclohexyl-1-[4-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]phenyl]propan-1-one

3-cyclohexyl-1-[4-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]phenyl]propan-1-one (PubChem CID 169424755) has the molecular formula C29H31NO2 and a molecular weight of 425.57 g/mol. Its IUPAC name is 3-cyclohexyl-1-[4-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]phenyl]propan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-1-[4-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]phenyl]propan-1-one
PubChem CID169424755
Molecular FormulaC29H31NO2
Molecular Weight425.57 g/mol
Exact Mass425.24
IUPAC Name3-cyclohexyl-1-[4-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]phenyl]propan-1-one
SMILESO=C(CCC1CCCCC1)c1ccc([C@@H]2C[C@H]2C(=O)Cc2ccc3cnccc3c2)cc1
InChIInChI=1S/C29H31NO2/c31-28(13-7-20-4-2-1-3-5-20)23-11-9-22(10-12-23)26-18-27(26)29(32)17-21-6-8-25-19-30-15-14-24(25)16-21/h6,8-12,14-16,19-20,26-27H,1-5,7,13,17-18H2/t26-,27+/m0/s1
InChIKeyDIXYHLQWDMPZLT-RRPNLBNLSA-N
XLogP6.69
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-cyclohexyl-1-[4-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]phenyl]propan-1-one with MolForge

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Related Compounds

2-isoquinolin-6-yl-1-[(1R,2R)-2-[4-(2-pyridin-3-ylsulfonylacetyl)phenyl]cyclopropyl]ethanone;methane
CID 159296844
1-[(1R,2R)-2-[4-[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]phenyl]cyclopropyl]-2-isoquinolin-6-ylethanone;sulfane
CID 157088276
2-isoquinolin-6-yl-1-[(1R)-2-(4-piperazin-1-ylsulfonylphenyl)cyclopropyl]ethanone
CID 149052373
2-fluoro-5-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide
CID 161481362
N-[[4-(dimethylamino)phenyl]methyl]-3-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzamide
CID 157223690
2-isoquinolin-6-ylacetic acid
CID 19098542
4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid
CID 135349582
3-cyclohexyl-1-(3,4-diethylphenyl)propan-1-one
CID 115481878
3-cyclohexyl-1-isoquinolin-5-ylpropan-1-one
CID 114970896
3-cyclopentyl-1-(3,4-diethylphenyl)propan-1-one
CID 113319049
4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide
CID 142446993
N-isoquinolin-6-yl-2-[4-(methoxymethyl)phenyl]cyclopropane-1-carboxamide
CID 146436490

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[4-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]phenyl]propan-1-one?
The IUPAC name of 3-cyclohexyl-1-[4-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]phenyl]propan-1-one (CID 169424755) is 3-cyclohexyl-1-[4-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]phenyl]propan-1-one.
What is the SMILES notation for 3-cyclohexyl-1-[4-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]phenyl]propan-1-one?
The canonical SMILES for 3-cyclohexyl-1-[4-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]phenyl]propan-1-one is O=C(CCC1CCCCC1)c1ccc([C@@H]2C[C@H]2C(=O)Cc2ccc3cnccc3c2)cc1.
What is the InChIKey of 3-cyclohexyl-1-[4-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]phenyl]propan-1-one?
The InChIKey is DIXYHLQWDMPZLT-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H31NO2/c31-28(13-7-20-4-2-1-3-5-20)23-11-9-22(10-12-23)26-18-27(26)29(32)17-21-6-8-25-19-30-15-14-24(25)16-21/h6,8-12,14-16,19-20,26-27H,1-5,7,13,17-18H2/t26-,27+/m0/s1.
What are the key properties of 3-cyclohexyl-1-[4-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]phenyl]propan-1-one?
3-cyclohexyl-1-[4-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]phenyl]propan-1-one has a molecular weight of 425.57 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[4-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]phenyl]propan-1-one is sourced from PubChem (CID 169424755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).