N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(pyrrolidine-1-carbonyl)benzamide

C23H27N3O3 — CID 118929907

IUPACN-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(pyrrolidine-1-carbonyl)benzamide
SMILESO=C(NC[C@@H](O)[C@@H]1Cc2ccccc2CN1)c1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C23H27N3O3/c27-21(20-13-18-5-1-2-6-19(18)14-24-20)15-25-22(28)16-7-9-17(10-8-16)23(29)26-11-3-4-12-26/h1-2,5-10,20-21,24,27H,3-4,11-15H2,(H,25,28)/t20-,21+/m0/s1
InChIKeyDSXARKZFFSTOQV-LEWJYISDSA-N
MW393.49 g/mol
LogP1.73
Rot. Bonds5

About N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(pyrrolidine-1-carbonyl)benzamide

N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(pyrrolidine-1-carbonyl)benzamide (PubChem CID 118929907) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(pyrrolidine-1-carbonyl)benzamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(pyrrolidine-1-carbonyl)benzamide
PubChem CID118929907
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC NameN-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(pyrrolidine-1-carbonyl)benzamide
SMILESO=C(NC[C@@H](O)[C@@H]1Cc2ccccc2CN1)c1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C23H27N3O3/c27-21(20-13-18-5-1-2-6-19(18)14-24-20)15-25-22(28)16-7-9-17(10-8-16)23(29)26-11-3-4-12-26/h1-2,5-10,20-21,24,27H,3-4,11-15H2,(H,25,28)/t20-,21+/m0/s1
InChIKeyDSXARKZFFSTOQV-LEWJYISDSA-N
XLogP1.73
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(pyrrolidine-1-carbonyl)benzamide?
The IUPAC name of N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(pyrrolidine-1-carbonyl)benzamide (CID 118929907) is N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(pyrrolidine-1-carbonyl)benzamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(pyrrolidine-1-carbonyl)benzamide?
The canonical SMILES for N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(pyrrolidine-1-carbonyl)benzamide is O=C(NC[C@@H](O)[C@@H]1Cc2ccccc2CN1)c1ccc(C(=O)N2CCCC2)cc1.
What is the InChIKey of N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(pyrrolidine-1-carbonyl)benzamide?
The InChIKey is DSXARKZFFSTOQV-LEWJYISDSA-N. The full InChI is InChI=1S/C23H27N3O3/c27-21(20-13-18-5-1-2-6-19(18)14-24-20)15-25-22(28)16-7-9-17(10-8-16)23(29)26-11-3-4-12-26/h1-2,5-10,20-21,24,27H,3-4,11-15H2,(H,25,28)/t20-,21+/m0/s1.
What are the key properties of N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(pyrrolidine-1-carbonyl)benzamide?
N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(pyrrolidine-1-carbonyl)benzamide has a molecular weight of 393.49 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(pyrrolidine-1-carbonyl)benzamide is sourced from PubChem (CID 118929907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).