[4-benzhydryl-3-(2-hydroxyethyl)piperazin-1-yl]-isoquinolin-4-ylmethanone

C29H29N3O2 — CID 178079698

IUPAC[4-benzhydryl-3-(2-hydroxyethyl)piperazin-1-yl]-isoquinolin-4-ylmethanone
SMILESO=C(c1cncc2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)C(CCO)C1
InChIInChI=1S/C29H29N3O2/c33-18-15-25-21-31(29(34)27-20-30-19-24-13-7-8-14-26(24)27)16-17-32(25)28(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-14,19-20,25,28,33H,15-18,21H2
InChIKeySGOGWZFQBBJIQQ-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.53
Rot. Bonds6

About [4-benzhydryl-3-(2-hydroxyethyl)piperazin-1-yl]-isoquinolin-4-ylmethanone

[4-benzhydryl-3-(2-hydroxyethyl)piperazin-1-yl]-isoquinolin-4-ylmethanone (PubChem CID 178079698) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is [4-benzhydryl-3-(2-hydroxyethyl)piperazin-1-yl]-isoquinolin-4-ylmethanone.

Molecular Properties

Compound Name[4-benzhydryl-3-(2-hydroxyethyl)piperazin-1-yl]-isoquinolin-4-ylmethanone
PubChem CID178079698
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Name[4-benzhydryl-3-(2-hydroxyethyl)piperazin-1-yl]-isoquinolin-4-ylmethanone
SMILESO=C(c1cncc2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)C(CCO)C1
InChIInChI=1S/C29H29N3O2/c33-18-15-25-21-31(29(34)27-20-30-19-24-13-7-8-14-26(24)27)16-17-32(25)28(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-14,19-20,25,28,33H,15-18,21H2
InChIKeySGOGWZFQBBJIQQ-UHFFFAOYSA-N
XLogP4.53
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(2R)-1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate
CID 178079658
2-[1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide
CID 178079924
ethyl 2-[(2R)-1-[(3-chlorophenyl)-phenylmethyl]-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate
CID 178079765
[4-[(3-chlorophenyl)-phenylmethyl]-3-ethylpiperazin-1-yl]-isoquinolin-4-ylmethanone;N-methylformamide
CID 178079857
2-[1-benzhydryl-4-(thieno[2,3-c]pyridine-4-carbonyl)piperazin-2-yl]acetic acid
CID 178079860
(4-benzhydryl-3-ethylpiperazin-1-yl)-thieno[2,3-c]pyridin-4-ylmethanone
CID 178079811
2-[(2R)-1-benzhydryl-4-(1H-pyrrolo[3,2-c]pyridine-7-carbonyl)piperazin-2-yl]-N-methylacetamide
CID 178079701
N-[2-[1-benzhydryl-4-(pyridine-3-carbonyl)piperazin-2-yl]ethyl]acetamide
CID 174333147
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-4-ylmethanone
CID 97246459
butane;isoquinolin-4-yl-(4-phenylpiperidin-1-yl)methanone
CID 143724732
3-fluoro-1-(isoquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 120529797
[(3S)-4-[(R)-(3-chlorophenyl)-phenylmethyl]-3-methylpiperazin-1-yl]-pyridin-3-ylmethanone
CID 174339665

Frequently Asked Questions

What is the IUPAC name of [4-benzhydryl-3-(2-hydroxyethyl)piperazin-1-yl]-isoquinolin-4-ylmethanone?
The IUPAC name of [4-benzhydryl-3-(2-hydroxyethyl)piperazin-1-yl]-isoquinolin-4-ylmethanone (CID 178079698) is [4-benzhydryl-3-(2-hydroxyethyl)piperazin-1-yl]-isoquinolin-4-ylmethanone.
What is the SMILES notation for [4-benzhydryl-3-(2-hydroxyethyl)piperazin-1-yl]-isoquinolin-4-ylmethanone?
The canonical SMILES for [4-benzhydryl-3-(2-hydroxyethyl)piperazin-1-yl]-isoquinolin-4-ylmethanone is O=C(c1cncc2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)C(CCO)C1.
What is the InChIKey of [4-benzhydryl-3-(2-hydroxyethyl)piperazin-1-yl]-isoquinolin-4-ylmethanone?
The InChIKey is SGOGWZFQBBJIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2/c33-18-15-25-21-31(29(34)27-20-30-19-24-13-7-8-14-26(24)27)16-17-32(25)28(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-14,19-20,25,28,33H,15-18,21H2.
What are the key properties of [4-benzhydryl-3-(2-hydroxyethyl)piperazin-1-yl]-isoquinolin-4-ylmethanone?
[4-benzhydryl-3-(2-hydroxyethyl)piperazin-1-yl]-isoquinolin-4-ylmethanone has a molecular weight of 451.57 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzhydryl-3-(2-hydroxyethyl)piperazin-1-yl]-isoquinolin-4-ylmethanone is sourced from PubChem (CID 178079698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).