4-[6-(4-butan-2-ylpiperazin-1-yl)-4-butyl-5-(4-ethylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)-3-piperidin-1-yl-6-(4-propan-2-ylpiperazin-1-yl)-3-pyrrolidin-1-ylpiperazin-2-yl]morpholine

C47H93N13O — CID 54563479

IUPAC4-[6-(4-butan-2-ylpiperazin-1-yl)-4-butyl-5-(4-ethylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)-3-piperidin-1-yl-6-(4-propan-2-ylpiperazin-1-yl)-3-pyrrolidin-1-ylpiperazin-2-yl]morpholine
SMILESCCCCN1C(N2CCCCC2)(N2CCCC2)C(N2CCOCC2)NC(N2CCN(C(C)C)CC2)(N2CCN(C(C)CC)CC2)C1(N1CCN(C)CC1)N1CCN(CC)CC1
InChIInChI=1S/C47H93N13O/c1-8-11-21-60-45(55-19-15-16-20-55,54-17-13-12-14-18-54)44(53-38-40-61-41-39-53)48-46(56-34-26-51(27-35-56)42(4)5,57-36-28-52(29-37-57)43(6)9-2)47(60,58-30-22-49(7)23-31-58)59-32-24-50(10-3)25-33-59/h42-44,48H,8-41H2,1-7H3
InChIKeyUJPQKIWVZYEVJG-UHFFFAOYSA-N
MW856.35 g/mol
LogP2.22
Rot. Bonds14

About 4-[6-(4-butan-2-ylpiperazin-1-yl)-4-butyl-5-(4-ethylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)-3-piperidin-1-yl-6-(4-propan-2-ylpiperazin-1-yl)-3-pyrrolidin-1-ylpiperazin-2-yl]morpholine

4-[6-(4-butan-2-ylpiperazin-1-yl)-4-butyl-5-(4-ethylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)-3-piperidin-1-yl-6-(4-propan-2-ylpiperazin-1-yl)-3-pyrrolidin-1-ylpiperazin-2-yl]morpholine (PubChem CID 54563479) has the molecular formula C47H93N13O and a molecular weight of 856.35 g/mol. Its IUPAC name is 4-[6-(4-butan-2-ylpiperazin-1-yl)-4-butyl-5-(4-ethylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)-3-piperidin-1-yl-6-(4-propan-2-ylpiperazin-1-yl)-3-pyrrolidin-1-ylpiperazin-2-yl]morpholine.

Molecular Properties

Compound Name4-[6-(4-butan-2-ylpiperazin-1-yl)-4-butyl-5-(4-ethylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)-3-piperidin-1-yl-6-(4-propan-2-ylpiperazin-1-yl)-3-pyrrolidin-1-ylpiperazin-2-yl]morpholine
PubChem CID54563479
Molecular FormulaC47H93N13O
Molecular Weight856.35 g/mol
Exact Mass855.76
IUPAC Name4-[6-(4-butan-2-ylpiperazin-1-yl)-4-butyl-5-(4-ethylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)-3-piperidin-1-yl-6-(4-propan-2-ylpiperazin-1-yl)-3-pyrrolidin-1-ylpiperazin-2-yl]morpholine
SMILESCCCCN1C(N2CCCCC2)(N2CCCC2)C(N2CCOCC2)NC(N2CCN(C(C)C)CC2)(N2CCN(C(C)CC)CC2)C1(N1CCN(C)CC1)N1CCN(CC)CC1
InChIInChI=1S/C47H93N13O/c1-8-11-21-60-45(55-19-15-16-20-55,54-17-13-12-14-18-54)44(53-38-40-61-41-39-53)48-46(56-34-26-51(27-35-56)42(4)5,57-36-28-52(29-37-57)43(6)9-2)47(60,58-30-22-49(7)23-31-58)59-32-24-50(10-3)25-33-59/h42-44,48H,8-41H2,1-7H3
InChIKeyUJPQKIWVZYEVJG-UHFFFAOYSA-N
XLogP2.22
TPSA60.14 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 4-[6-(4-butan-2-ylpiperazin-1-yl)-4-butyl-5-(4-ethylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)-3-piperidin-1-yl-6-(4-propan-2-ylpiperazin-1-yl)-3-pyrrolidin-1-ylpiperazin-2-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-butan-2-ylpiperazin-1-yl)-4-butyl-5-(4-ethylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)-3-piperidin-1-yl-6-(4-propan-2-ylpiperazin-1-yl)-3-pyrrolidin-1-ylpiperazin-2-yl]morpholine?
The IUPAC name of 4-[6-(4-butan-2-ylpiperazin-1-yl)-4-butyl-5-(4-ethylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)-3-piperidin-1-yl-6-(4-propan-2-ylpiperazin-1-yl)-3-pyrrolidin-1-ylpiperazin-2-yl]morpholine (CID 54563479) is 4-[6-(4-butan-2-ylpiperazin-1-yl)-4-butyl-5-(4-ethylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)-3-piperidin-1-yl-6-(4-propan-2-ylpiperazin-1-yl)-3-pyrrolidin-1-ylpiperazin-2-yl]morpholine.
What is the SMILES notation for 4-[6-(4-butan-2-ylpiperazin-1-yl)-4-butyl-5-(4-ethylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)-3-piperidin-1-yl-6-(4-propan-2-ylpiperazin-1-yl)-3-pyrrolidin-1-ylpiperazin-2-yl]morpholine?
The canonical SMILES for 4-[6-(4-butan-2-ylpiperazin-1-yl)-4-butyl-5-(4-ethylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)-3-piperidin-1-yl-6-(4-propan-2-ylpiperazin-1-yl)-3-pyrrolidin-1-ylpiperazin-2-yl]morpholine is CCCCN1C(N2CCCCC2)(N2CCCC2)C(N2CCOCC2)NC(N2CCN(C(C)C)CC2)(N2CCN(C(C)CC)CC2)C1(N1CCN(C)CC1)N1CCN(CC)CC1.
What is the InChIKey of 4-[6-(4-butan-2-ylpiperazin-1-yl)-4-butyl-5-(4-ethylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)-3-piperidin-1-yl-6-(4-propan-2-ylpiperazin-1-yl)-3-pyrrolidin-1-ylpiperazin-2-yl]morpholine?
The InChIKey is UJPQKIWVZYEVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H93N13O/c1-8-11-21-60-45(55-19-15-16-20-55,54-17-13-12-14-18-54)44(53-38-40-61-41-39-53)48-46(56-34-26-51(27-35-56)42(4)5,57-36-28-52(29-37-57)43(6)9-2)47(60,58-30-22-49(7)23-31-58)59-32-24-50(10-3)25-33-59/h42-44,48H,8-41H2,1-7H3.
What are the key properties of 4-[6-(4-butan-2-ylpiperazin-1-yl)-4-butyl-5-(4-ethylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)-3-piperidin-1-yl-6-(4-propan-2-ylpiperazin-1-yl)-3-pyrrolidin-1-ylpiperazin-2-yl]morpholine?
4-[6-(4-butan-2-ylpiperazin-1-yl)-4-butyl-5-(4-ethylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)-3-piperidin-1-yl-6-(4-propan-2-ylpiperazin-1-yl)-3-pyrrolidin-1-ylpiperazin-2-yl]morpholine has a molecular weight of 856.35 g/mol, XLogP of 2.22, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-butan-2-ylpiperazin-1-yl)-4-butyl-5-(4-ethylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)-3-piperidin-1-yl-6-(4-propan-2-ylpiperazin-1-yl)-3-pyrrolidin-1-ylpiperazin-2-yl]morpholine is sourced from PubChem (CID 54563479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).