[(2R,5S)-2,5-dimethyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-(4-isoquinolin-6-ylphenyl)methanone

C27H29N3O2 — CID 157133217

IUPAC[(2R,5S)-2,5-dimethyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-(4-isoquinolin-6-ylphenyl)methanone
SMILESC[C@@H]1CN(C(=O)C2(C)CC2)[C@@H](C)CN1C(=O)c1ccc(-c2ccc3cnccc3c2)cc1
InChIInChI=1S/C27H29N3O2/c1-18-17-30(26(32)27(3)11-12-27)19(2)16-29(18)25(31)21-6-4-20(5-7-21)22-8-9-24-15-28-13-10-23(24)14-22/h4-10,13-15,18-19H,11-12,16-17H2,1-3H3/t18-,19+/m1/s1
InChIKeyAJHVQVLKLMBDGC-MOPGFXCFSA-N
MW427.55 g/mol
LogP4.76
Rot. Bonds3

About [(2R,5S)-2,5-dimethyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-(4-isoquinolin-6-ylphenyl)methanone

[(2R,5S)-2,5-dimethyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-(4-isoquinolin-6-ylphenyl)methanone (PubChem CID 157133217) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is [(2R,5S)-2,5-dimethyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-(4-isoquinolin-6-ylphenyl)methanone.

Molecular Properties

Compound Name[(2R,5S)-2,5-dimethyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-(4-isoquinolin-6-ylphenyl)methanone
PubChem CID157133217
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name[(2R,5S)-2,5-dimethyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-(4-isoquinolin-6-ylphenyl)methanone
SMILESC[C@@H]1CN(C(=O)C2(C)CC2)[C@@H](C)CN1C(=O)c1ccc(-c2ccc3cnccc3c2)cc1
InChIInChI=1S/C27H29N3O2/c1-18-17-30(26(32)27(3)11-12-27)19(2)16-29(18)25(31)21-6-4-20(5-7-21)22-8-9-24-15-28-13-10-23(24)14-22/h4-10,13-15,18-19H,11-12,16-17H2,1-3H3/t18-,19+/m1/s1
InChIKeyAJHVQVLKLMBDGC-MOPGFXCFSA-N
XLogP4.76
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-2,5-dimethyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-(4-isoquinolin-6-ylphenyl)methanone?
The IUPAC name of [(2R,5S)-2,5-dimethyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-(4-isoquinolin-6-ylphenyl)methanone (CID 157133217) is [(2R,5S)-2,5-dimethyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-(4-isoquinolin-6-ylphenyl)methanone.
What is the SMILES notation for [(2R,5S)-2,5-dimethyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-(4-isoquinolin-6-ylphenyl)methanone?
The canonical SMILES for [(2R,5S)-2,5-dimethyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-(4-isoquinolin-6-ylphenyl)methanone is C[C@@H]1CN(C(=O)C2(C)CC2)[C@@H](C)CN1C(=O)c1ccc(-c2ccc3cnccc3c2)cc1.
What is the InChIKey of [(2R,5S)-2,5-dimethyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-(4-isoquinolin-6-ylphenyl)methanone?
The InChIKey is AJHVQVLKLMBDGC-MOPGFXCFSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-18-17-30(26(32)27(3)11-12-27)19(2)16-29(18)25(31)21-6-4-20(5-7-21)22-8-9-24-15-28-13-10-23(24)14-22/h4-10,13-15,18-19H,11-12,16-17H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of [(2R,5S)-2,5-dimethyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-(4-isoquinolin-6-ylphenyl)methanone?
[(2R,5S)-2,5-dimethyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-(4-isoquinolin-6-ylphenyl)methanone has a molecular weight of 427.55 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-2,5-dimethyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-(4-isoquinolin-6-ylphenyl)methanone is sourced from PubChem (CID 157133217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).