2-(4-benzhydrylpiperazin-1-yl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)acetamide;oxalic acid

C35H37N5O9 — CID 2854771

IUPAC2-(4-benzhydrylpiperazin-1-yl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)acetamide;oxalic acid
SMILESCN1CCc2c1nc1ccccc1c2NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C31H33N5O.2C2H2O4/c1-34-17-16-26-29(25-14-8-9-15-27(25)32-31(26)34)33-28(37)22-35-18-20-36(21-19-35)30(23-10-4-2-5-11-23)24-12-6-3-7-13-24;2*3-1(4)2(5)6/h2-15,30H,16-22H2,1H3,(H,32,33,37);2*(H,3,4)(H,5,6)
InChIKeyZDNVHXHJYPWGEF-UHFFFAOYSA-N
MW671.71 g/mol
LogP2.88
Rot. Bonds6

About 2-(4-benzhydrylpiperazin-1-yl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)acetamide;oxalic acid

2-(4-benzhydrylpiperazin-1-yl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)acetamide;oxalic acid (PubChem CID 2854771) has the molecular formula C35H37N5O9 and a molecular weight of 671.71 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)acetamide;oxalic acid.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)acetamide;oxalic acid
PubChem CID2854771
Molecular FormulaC35H37N5O9
Molecular Weight671.71 g/mol
Exact Mass671.26
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)acetamide;oxalic acid
SMILESCN1CCc2c1nc1ccccc1c2NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C31H33N5O.2C2H2O4/c1-34-17-16-26-29(25-14-8-9-15-27(25)32-31(26)34)33-28(37)22-35-18-20-36(21-19-35)30(23-10-4-2-5-11-23)24-12-6-3-7-13-24;2*3-1(4)2(5)6/h2-15,30H,16-22H2,1H3,(H,32,33,37);2*(H,3,4)(H,5,6)
InChIKeyZDNVHXHJYPWGEF-UHFFFAOYSA-N
XLogP2.88
TPSA200.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.71
LogP ≤ 52.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 1142495
2-(4-methylpiperazin-1-yl)-N-(1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)acetamide
CID 1099165
N-[1-(3-chlorophenyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 22310682
2-[2-(4-hydroxyphenyl)ethylamino]-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)acetamide;hydrochloride
CID 52994942
N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-2-pyrrolidin-1-ylacetamide;oxalic acid
CID 6456059
2-(4-benzhydrylpiperazin-1-yl)-N-(2-cyanophenyl)acetamide
CID 2653850
2-(4-benzhydrylpiperazin-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 648425
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CID 10339151
2-(4-benzhydrylpiperazin-1-yl)-N-[(2R)-butan-2-yl]acetamide
CID 8902107
2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 15143638
N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]piperazin-1-yl]acetamide
CID 9435748
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CID 31338650

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)acetamide;oxalic acid?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)acetamide;oxalic acid (CID 2854771) is 2-(4-benzhydrylpiperazin-1-yl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)acetamide;oxalic acid.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)acetamide;oxalic acid?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)acetamide;oxalic acid is CN1CCc2c1nc1ccccc1c2NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)acetamide;oxalic acid?
The InChIKey is ZDNVHXHJYPWGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O.2C2H2O4/c1-34-17-16-26-29(25-14-8-9-15-27(25)32-31(26)34)33-28(37)22-35-18-20-36(21-19-35)30(23-10-4-2-5-11-23)24-12-6-3-7-13-24;2*3-1(4)2(5)6/h2-15,30H,16-22H2,1H3,(H,32,33,37);2*(H,3,4)(H,5,6).
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)acetamide;oxalic acid?
2-(4-benzhydrylpiperazin-1-yl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)acetamide;oxalic acid has a molecular weight of 671.71 g/mol, XLogP of 2.88, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-1-yl)-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)acetamide;oxalic acid is sourced from PubChem (CID 2854771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).