[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanone

C22H25N5O2 — CID 156517668

IUPAC[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanone
SMILESCc1cnc2nc(C(=O)N3CC[C@H](N4CCc5ccccc5C4)[C@@H](O)C3)cn2c1
InChIInChI=1S/C22H25N5O2/c1-15-10-23-22-24-18(13-27(22)11-15)21(29)26-9-7-19(20(28)14-26)25-8-6-16-4-2-3-5-17(16)12-25/h2-5,10-11,13,19-20,28H,6-9,12,14H2,1H3/t19-,20-/m0/s1
InChIKeyUXRUVMRIMHWEBC-PMACEKPBSA-N
MW391.48 g/mol
LogP1.67
Rot. Bonds2

About [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanone

[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanone (PubChem CID 156517668) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanone
PubChem CID156517668
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanone
SMILESCc1cnc2nc(C(=O)N3CC[C@H](N4CCc5ccccc5C4)[C@@H](O)C3)cn2c1
InChIInChI=1S/C22H25N5O2/c1-15-10-23-22-24-18(13-27(22)11-15)21(29)26-9-7-19(20(28)14-26)25-8-6-16-4-2-3-5-17(16)12-25/h2-5,10-11,13,19-20,28H,6-9,12,14H2,1H3/t19-,20-/m0/s1
InChIKeyUXRUVMRIMHWEBC-PMACEKPBSA-N
XLogP1.67
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanone with MolForge

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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]-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanone?
The IUPAC name of [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanone (CID 156517668) is [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanone.
What is the SMILES notation for [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanone?
The canonical SMILES for [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanone is Cc1cnc2nc(C(=O)N3CC[C@H](N4CCc5ccccc5C4)[C@@H](O)C3)cn2c1.
What is the InChIKey of [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanone?
The InChIKey is UXRUVMRIMHWEBC-PMACEKPBSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-15-10-23-22-24-18(13-27(22)11-15)21(29)26-9-7-19(20(28)14-26)25-8-6-16-4-2-3-5-17(16)12-25/h2-5,10-11,13,19-20,28H,6-9,12,14H2,1H3/t19-,20-/m0/s1.
What are the key properties of [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanone?
[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanone has a molecular weight of 391.48 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 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]-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanone is sourced from PubChem (CID 156517668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).