[3-[3-(2-pyrrolidin-1-ylethyl)anilino]-4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone

C42H62N6O2 — CID 126480594

IUPAC[3-[3-(2-pyrrolidin-1-ylethyl)anilino]-4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(C(=O)N2CCC(CCN3CCCC3)CC2)c(Nc2cccc(CCN3CCCC3)c2)c1)N1CCC(CCN2CCCC2)CC1
InChIInChI=1S/C42H62N6O2/c49-41(47-28-15-34(16-29-47)12-25-44-19-1-2-20-44)37-10-11-39(42(50)48-30-17-35(18-31-48)13-26-45-21-3-4-22-45)40(33-37)43-38-9-7-8-36(32-38)14-27-46-23-5-6-24-46/h7-11,32-35,43H,1-6,12-31H2
InChIKeyHXPPYTDIFBBGQX-UHFFFAOYSA-N
MW683.00 g/mol
LogP6.74
Rot. Bonds13

About [3-[3-(2-pyrrolidin-1-ylethyl)anilino]-4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone

[3-[3-(2-pyrrolidin-1-ylethyl)anilino]-4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone (PubChem CID 126480594) has the molecular formula C42H62N6O2 and a molecular weight of 683.00 g/mol. Its IUPAC name is [3-[3-(2-pyrrolidin-1-ylethyl)anilino]-4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[3-(2-pyrrolidin-1-ylethyl)anilino]-4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
PubChem CID126480594
Molecular FormulaC42H62N6O2
Molecular Weight683.00 g/mol
Exact Mass682.49
IUPAC Name[3-[3-(2-pyrrolidin-1-ylethyl)anilino]-4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(C(=O)N2CCC(CCN3CCCC3)CC2)c(Nc2cccc(CCN3CCCC3)c2)c1)N1CCC(CCN2CCCC2)CC1
InChIInChI=1S/C42H62N6O2/c49-41(47-28-15-34(16-29-47)12-25-44-19-1-2-20-44)37-10-11-39(42(50)48-30-17-35(18-31-48)13-26-45-21-3-4-22-45)40(33-37)43-38-9-7-8-36(32-38)14-27-46-23-5-6-24-46/h7-11,32-35,43H,1-6,12-31H2
InChIKeyHXPPYTDIFBBGQX-UHFFFAOYSA-N
XLogP6.74
TPSA62.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.00
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[3-(2-pyrrolidin-1-ylethyl)anilino]-4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-pyrrolidin-1-ylethyl)anilino]-4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
The IUPAC name of [3-[3-(2-pyrrolidin-1-ylethyl)anilino]-4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone (CID 126480594) is [3-[3-(2-pyrrolidin-1-ylethyl)anilino]-4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-[3-(2-pyrrolidin-1-ylethyl)anilino]-4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-[3-(2-pyrrolidin-1-ylethyl)anilino]-4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone is O=C(c1ccc(C(=O)N2CCC(CCN3CCCC3)CC2)c(Nc2cccc(CCN3CCCC3)c2)c1)N1CCC(CCN2CCCC2)CC1.
What is the InChIKey of [3-[3-(2-pyrrolidin-1-ylethyl)anilino]-4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
The InChIKey is HXPPYTDIFBBGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62N6O2/c49-41(47-28-15-34(16-29-47)12-25-44-19-1-2-20-44)37-10-11-39(42(50)48-30-17-35(18-31-48)13-26-45-21-3-4-22-45)40(33-37)43-38-9-7-8-36(32-38)14-27-46-23-5-6-24-46/h7-11,32-35,43H,1-6,12-31H2.
What are the key properties of [3-[3-(2-pyrrolidin-1-ylethyl)anilino]-4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
[3-[3-(2-pyrrolidin-1-ylethyl)anilino]-4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone has a molecular weight of 683.00 g/mol, XLogP of 6.74, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-pyrrolidin-1-ylethyl)anilino]-4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 126480594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).