[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(5-phenyl-1H-indazol-7-yl)methanone

C28H28N4O2 — CID 176799608

IUPAC[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(5-phenyl-1H-indazol-7-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)cc2cn[nH]c12)N1CC[C@H](N2CCc3ccccc3C2)[C@@H](O)C1
InChIInChI=1S/C28H28N4O2/c33-26-18-32(13-11-25(26)31-12-10-20-8-4-5-9-21(20)17-31)28(34)24-15-22(19-6-2-1-3-7-19)14-23-16-29-30-27(23)24/h1-9,14-16,25-26,33H,10-13,17-18H2,(H,29,30)/t25-,26-/m0/s1
InChIKeyHNCOSVCJCMZXQN-UIOOFZCWSA-N
MW452.56 g/mol
LogP3.86
Rot. Bonds3

About [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(5-phenyl-1H-indazol-7-yl)methanone

[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(5-phenyl-1H-indazol-7-yl)methanone (PubChem CID 176799608) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(5-phenyl-1H-indazol-7-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(5-phenyl-1H-indazol-7-yl)methanone
PubChem CID176799608
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(5-phenyl-1H-indazol-7-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)cc2cn[nH]c12)N1CC[C@H](N2CCc3ccccc3C2)[C@@H](O)C1
InChIInChI=1S/C28H28N4O2/c33-26-18-32(13-11-25(26)31-12-10-20-8-4-5-9-21(20)17-31)28(34)24-15-22(19-6-2-1-3-7-19)14-23-16-29-30-27(23)24/h1-9,14-16,25-26,33H,10-13,17-18H2,(H,29,30)/t25-,26-/m0/s1
InChIKeyHNCOSVCJCMZXQN-UIOOFZCWSA-N
XLogP3.86
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(5-phenyl-1H-indazol-7-yl)methanone?
The IUPAC name of [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(5-phenyl-1H-indazol-7-yl)methanone (CID 176799608) is [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(5-phenyl-1H-indazol-7-yl)methanone.
What is the SMILES notation for [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(5-phenyl-1H-indazol-7-yl)methanone?
The canonical SMILES for [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(5-phenyl-1H-indazol-7-yl)methanone is O=C(c1cc(-c2ccccc2)cc2cn[nH]c12)N1CC[C@H](N2CCc3ccccc3C2)[C@@H](O)C1.
What is the InChIKey of [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(5-phenyl-1H-indazol-7-yl)methanone?
The InChIKey is HNCOSVCJCMZXQN-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H28N4O2/c33-26-18-32(13-11-25(26)31-12-10-20-8-4-5-9-21(20)17-31)28(34)24-15-22(19-6-2-1-3-7-19)14-23-16-29-30-27(23)24/h1-9,14-16,25-26,33H,10-13,17-18H2,(H,29,30)/t25-,26-/m0/s1.
What are the key properties of [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(5-phenyl-1H-indazol-7-yl)methanone?
[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(5-phenyl-1H-indazol-7-yl)methanone has a molecular weight of 452.56 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(5-phenyl-1H-indazol-7-yl)methanone is sourced from PubChem (CID 176799608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).