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

C41H60N6O3 — CID 126480597

IUPAC[4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(C(=O)N2CCC(CCN3CCCC3)CC2)c(Nc2ccc(OCN3CCCC3)cc2)c1)N1CCC(CCN2CCCC2)CC1
InChIInChI=1S/C41H60N6O3/c48-40(46-27-15-33(16-28-46)13-25-43-19-1-2-20-43)35-7-12-38(41(49)47-29-17-34(18-30-47)14-26-44-21-3-4-22-44)39(31-35)42-36-8-10-37(11-9-36)50-32-45-23-5-6-24-45/h7-12,31,33-34,42H,1-6,13-30,32H2
InChIKeyLPCWQWNRCGWRFC-UHFFFAOYSA-N
MW684.97 g/mol
LogP6.54
Rot. Bonds13

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

[4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone (PubChem CID 126480597) has the molecular formula C41H60N6O3 and a molecular weight of 684.97 g/mol. Its IUPAC name is [4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
PubChem CID126480597
Molecular FormulaC41H60N6O3
Molecular Weight684.97 g/mol
Exact Mass684.47
IUPAC Name[4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(C(=O)N2CCC(CCN3CCCC3)CC2)c(Nc2ccc(OCN3CCCC3)cc2)c1)N1CCC(CCN2CCCC2)CC1
InChIInChI=1S/C41H60N6O3/c48-40(46-27-15-33(16-28-46)13-25-43-19-1-2-20-43)35-7-12-38(41(49)47-29-17-34(18-30-47)14-26-44-21-3-4-22-44)39(31-35)42-36-8-10-37(11-9-36)50-32-45-23-5-6-24-45/h7-12,31,33-34,42H,1-6,13-30,32H2
InChIKeyLPCWQWNRCGWRFC-UHFFFAOYSA-N
XLogP6.54
TPSA71.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.97
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]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 [4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
The IUPAC name of [4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone (CID 126480597) is [4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone is O=C(c1ccc(C(=O)N2CCC(CCN3CCCC3)CC2)c(Nc2ccc(OCN3CCCC3)cc2)c1)N1CCC(CCN2CCCC2)CC1.
What is the InChIKey of [4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
The InChIKey is LPCWQWNRCGWRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60N6O3/c48-40(46-27-15-33(16-28-46)13-25-43-19-1-2-20-43)35-7-12-38(41(49)47-29-17-34(18-30-47)14-26-44-21-3-4-22-44)39(31-35)42-36-8-10-37(11-9-36)50-32-45-23-5-6-24-45/h7-12,31,33-34,42H,1-6,13-30,32H2.
What are the key properties of [4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
[4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone has a molecular weight of 684.97 g/mol, XLogP of 6.54, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 126480597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).