[3-[(4-benzylpiperazin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]-naphthalen-1-ylmethanone

C33H35N3O — CID 70200614

IUPAC[3-[(4-benzylpiperazin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1CC(CN2CCN(Cc3ccccc3)CC2)C(c2ccccc2)C1
InChIInChI=1S/C33H35N3O/c37-33(31-17-9-15-27-14-7-8-16-30(27)31)36-24-29(32(25-36)28-12-5-2-6-13-28)23-35-20-18-34(19-21-35)22-26-10-3-1-4-11-26/h1-17,29,32H,18-25H2
InChIKeyIZTNYQAVHDHNOZ-UHFFFAOYSA-N
MW489.66 g/mol
LogP5.51
Rot. Bonds6

About [3-[(4-benzylpiperazin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]-naphthalen-1-ylmethanone

[3-[(4-benzylpiperazin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]-naphthalen-1-ylmethanone (PubChem CID 70200614) has the molecular formula C33H35N3O and a molecular weight of 489.66 g/mol. Its IUPAC name is [3-[(4-benzylpiperazin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[3-[(4-benzylpiperazin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
PubChem CID70200614
Molecular FormulaC33H35N3O
Molecular Weight489.66 g/mol
Exact Mass489.28
IUPAC Name[3-[(4-benzylpiperazin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1CC(CN2CCN(Cc3ccccc3)CC2)C(c2ccccc2)C1
InChIInChI=1S/C33H35N3O/c37-33(31-17-9-15-27-14-7-8-16-30(27)31)36-24-29(32(25-36)28-12-5-2-6-13-28)23-35-20-18-34(19-21-35)22-26-10-3-1-4-11-26/h1-17,29,32H,18-25H2
InChIKeyIZTNYQAVHDHNOZ-UHFFFAOYSA-N
XLogP5.51
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chlorophenyl)-[(3R,4S)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 92991583
naphthalen-1-yl-[(3R,4R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 20694266
(4-fluoronaphthalen-1-yl)-[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70203335
1H-indol-4-yl-[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70204070
(4-benzylpiperazin-1-yl)-naphthalen-1-ylmethanethione
CID 3273462
[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 70272512
[(3R,4R)-3-[[4-(3,4-difluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 142015424
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride
CID 120741782
[(3R,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 142015711
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 18723490
phenyl-[3-phenyl-4-[[4-(2-phenylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 57239149
furan-2-yl-[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70200803

Frequently Asked Questions

What is the IUPAC name of [3-[(4-benzylpiperazin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [3-[(4-benzylpiperazin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]-naphthalen-1-ylmethanone (CID 70200614) is [3-[(4-benzylpiperazin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [3-[(4-benzylpiperazin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [3-[(4-benzylpiperazin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]-naphthalen-1-ylmethanone is O=C(c1cccc2ccccc12)N1CC(CN2CCN(Cc3ccccc3)CC2)C(c2ccccc2)C1.
What is the InChIKey of [3-[(4-benzylpiperazin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The InChIKey is IZTNYQAVHDHNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O/c37-33(31-17-9-15-27-14-7-8-16-30(27)31)36-24-29(32(25-36)28-12-5-2-6-13-28)23-35-20-18-34(19-21-35)22-26-10-3-1-4-11-26/h1-17,29,32H,18-25H2.
What are the key properties of [3-[(4-benzylpiperazin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]-naphthalen-1-ylmethanone?
[3-[(4-benzylpiperazin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 489.66 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-benzylpiperazin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 70200614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).