[1-[3-[3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-pyrrolidin-1-ylmethanone

C30H39Cl2N3O — CID 22741760

IUPAC[1-[3-[3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)C1(c2ccccc2)CCN(CCCC2(c3ccc(Cl)c(Cl)c3)CCCNC2)CC1
InChIInChI=1S/C30H39Cl2N3O/c31-26-11-10-25(22-27(26)32)29(12-6-16-33-23-29)13-7-17-34-20-14-30(15-21-34,24-8-2-1-3-9-24)28(36)35-18-4-5-19-35/h1-3,8-11,22,33H,4-7,12-21,23H2
InChIKeyJHSWUTRCLLAIKE-UHFFFAOYSA-N
MW528.57 g/mol
LogP6.05
Rot. Bonds7

About [1-[3-[3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-[3-[3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 22741760) has the molecular formula C30H39Cl2N3O and a molecular weight of 528.57 g/mol. Its IUPAC name is [1-[3-[3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[3-[3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID22741760
Molecular FormulaC30H39Cl2N3O
Molecular Weight528.57 g/mol
Exact Mass527.25
IUPAC Name[1-[3-[3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)C1(c2ccccc2)CCN(CCCC2(c3ccc(Cl)c(Cl)c3)CCCNC2)CC1
InChIInChI=1S/C30H39Cl2N3O/c31-26-11-10-25(22-27(26)32)29(12-6-16-33-23-29)13-7-17-34-20-14-30(15-21-34,24-8-2-1-3-9-24)28(36)35-18-4-5-19-35/h1-3,8-11,22,33H,4-7,12-21,23H2
InChIKeyJHSWUTRCLLAIKE-UHFFFAOYSA-N
XLogP6.05
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[3-[3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 22741760) is [1-[3-[3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[3-[3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[3-[3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-pyrrolidin-1-ylmethanone is O=C(N1CCCC1)C1(c2ccccc2)CCN(CCCC2(c3ccc(Cl)c(Cl)c3)CCCNC2)CC1.
What is the InChIKey of [1-[3-[3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is JHSWUTRCLLAIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39Cl2N3O/c31-26-11-10-25(22-27(26)32)29(12-6-16-33-23-29)13-7-17-34-20-14-30(15-21-34,24-8-2-1-3-9-24)28(36)35-18-4-5-19-35/h1-3,8-11,22,33H,4-7,12-21,23H2.
What are the key properties of [1-[3-[3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-[3-[3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 528.57 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 22741760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).