2-[1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide

C32H34N4O3 — CID 178079924

IUPAC2-[1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CC1CN(C(=O)c2cncc3ccccc23)CCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H34N4O3/c1-39-19-16-34-30(37)20-27-23-35(32(38)29-22-33-21-26-14-8-9-15-28(26)29)17-18-36(27)31(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-15,21-22,27,31H,16-20,23H2,1H3,(H,34,37)
InChIKeyASBYBAZZINAOIF-UHFFFAOYSA-N
MW522.65 g/mol
LogP4.30
Rot. Bonds9

About 2-[1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide

2-[1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 178079924) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-[1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide
PubChem CID178079924
Molecular FormulaC32H34N4O3
Molecular Weight522.65 g/mol
Exact Mass522.26
IUPAC Name2-[1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CC1CN(C(=O)c2cncc3ccccc23)CCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H34N4O3/c1-39-19-16-34-30(37)20-27-23-35(32(38)29-22-33-21-26-14-8-9-15-28(26)29)17-18-36(27)31(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-15,21-22,27,31H,16-20,23H2,1H3,(H,34,37)
InChIKeyASBYBAZZINAOIF-UHFFFAOYSA-N
XLogP4.30
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2R)-1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate
CID 178079658
[4-benzhydryl-3-(2-hydroxyethyl)piperazin-1-yl]-isoquinolin-4-ylmethanone
CID 178079698
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
ethane;methyl 2-[(2R)-1-benzhydryl-4-(3,3-dimethylbutanoyl)piperazin-2-yl]acetate
CID 178079940
tert-butyl (3S)-4-benzhydryl-3-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 178079649
N-(2-methoxyethyl)-1-(naphthalene-1-carbonyl)piperidine-3-carboxamide
CID 51239971
butane;isoquinolin-4-yl-(4-phenylpiperidin-1-yl)methanone
CID 143724732
N-(2-methoxyethyl)-2-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetamide
CID 119540040
2-(1H-imidazol-5-yl)-1-[(2S)-2-(2-methoxyethyl)-4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 10549323

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide (CID 178079924) is 2-[1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CC1CN(C(=O)c2cncc3ccccc23)CCN1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is ASBYBAZZINAOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-39-19-16-34-30(37)20-27-23-35(32(38)29-22-33-21-26-14-8-9-15-28(26)29)17-18-36(27)31(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-15,21-22,27,31H,16-20,23H2,1H3,(H,34,37).
What are the key properties of 2-[1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide?
2-[1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 522.65 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 178079924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).