4-[(3-tert-butylazetidin-1-yl)methyl]-3-(4-tert-butyl-4-methylpiperidin-1-yl)-1-[5-[3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]-3-(1-tert-butylpyrrolidin-3-yl)piperidine

C53H102N6 — CID 170391936

IUPAC4-[(3-tert-butylazetidin-1-yl)methyl]-3-(4-tert-butyl-4-methylpiperidin-1-yl)-1-[5-[3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]-3-(1-tert-butylpyrrolidin-3-yl)piperidine
SMILESCC(C)(C)C1CCN(CC2CCN(C(C)(C)CCC(C)(C)N3CCC(CN4CC(C(C)(C)C)C4)C(C4CCN(C(C)(C)C)C4)(N4CCC(C)(C(C)(C)C)CC4)C3)C2)CC1
InChIInChI=1S/C53H102N6/c1-46(2,3)42-19-27-54(28-20-42)34-41-18-29-58(35-41)50(13,14)23-24-51(15,16)59-31-22-43(36-55-37-45(38-55)47(4,5)6)53(40-59,44-21-30-57(39-44)49(10,11)12)56-32-25-52(17,26-33-56)48(7,8)9/h41-45H,18-40H2,1-17H3
InChIKeyMPJAZBUFVRNLES-UHFFFAOYSA-N
MW823.44 g/mol
LogP10.71
Rot. Bonds11

About 4-[(3-tert-butylazetidin-1-yl)methyl]-3-(4-tert-butyl-4-methylpiperidin-1-yl)-1-[5-[3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]-3-(1-tert-butylpyrrolidin-3-yl)piperidine

4-[(3-tert-butylazetidin-1-yl)methyl]-3-(4-tert-butyl-4-methylpiperidin-1-yl)-1-[5-[3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]-3-(1-tert-butylpyrrolidin-3-yl)piperidine (PubChem CID 170391936) has the molecular formula C53H102N6 and a molecular weight of 823.44 g/mol. Its IUPAC name is 4-[(3-tert-butylazetidin-1-yl)methyl]-3-(4-tert-butyl-4-methylpiperidin-1-yl)-1-[5-[3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]-3-(1-tert-butylpyrrolidin-3-yl)piperidine.

Molecular Properties

Compound Name4-[(3-tert-butylazetidin-1-yl)methyl]-3-(4-tert-butyl-4-methylpiperidin-1-yl)-1-[5-[3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]-3-(1-tert-butylpyrrolidin-3-yl)piperidine
PubChem CID170391936
Molecular FormulaC53H102N6
Molecular Weight823.44 g/mol
Exact Mass822.82
IUPAC Name4-[(3-tert-butylazetidin-1-yl)methyl]-3-(4-tert-butyl-4-methylpiperidin-1-yl)-1-[5-[3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]-3-(1-tert-butylpyrrolidin-3-yl)piperidine
SMILESCC(C)(C)C1CCN(CC2CCN(C(C)(C)CCC(C)(C)N3CCC(CN4CC(C(C)(C)C)C4)C(C4CCN(C(C)(C)C)C4)(N4CCC(C)(C(C)(C)C)CC4)C3)C2)CC1
InChIInChI=1S/C53H102N6/c1-46(2,3)42-19-27-54(28-20-42)34-41-18-29-58(35-41)50(13,14)23-24-51(15,16)59-31-22-43(36-55-37-45(38-55)47(4,5)6)53(40-59,44-21-30-57(39-44)49(10,11)12)56-32-25-52(17,26-33-56)48(7,8)9/h41-45H,18-40H2,1-17H3
InChIKeyMPJAZBUFVRNLES-UHFFFAOYSA-N
XLogP10.71
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.44
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butylazetidin-1-yl)methyl]-3-(4-tert-butyl-4-methylpiperidin-1-yl)-1-[5-[3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]-3-(1-tert-butylpyrrolidin-3-yl)piperidine?
The IUPAC name of 4-[(3-tert-butylazetidin-1-yl)methyl]-3-(4-tert-butyl-4-methylpiperidin-1-yl)-1-[5-[3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]-3-(1-tert-butylpyrrolidin-3-yl)piperidine (CID 170391936) is 4-[(3-tert-butylazetidin-1-yl)methyl]-3-(4-tert-butyl-4-methylpiperidin-1-yl)-1-[5-[3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]-3-(1-tert-butylpyrrolidin-3-yl)piperidine.
What is the SMILES notation for 4-[(3-tert-butylazetidin-1-yl)methyl]-3-(4-tert-butyl-4-methylpiperidin-1-yl)-1-[5-[3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]-3-(1-tert-butylpyrrolidin-3-yl)piperidine?
The canonical SMILES for 4-[(3-tert-butylazetidin-1-yl)methyl]-3-(4-tert-butyl-4-methylpiperidin-1-yl)-1-[5-[3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]-3-(1-tert-butylpyrrolidin-3-yl)piperidine is CC(C)(C)C1CCN(CC2CCN(C(C)(C)CCC(C)(C)N3CCC(CN4CC(C(C)(C)C)C4)C(C4CCN(C(C)(C)C)C4)(N4CCC(C)(C(C)(C)C)CC4)C3)C2)CC1.
What is the InChIKey of 4-[(3-tert-butylazetidin-1-yl)methyl]-3-(4-tert-butyl-4-methylpiperidin-1-yl)-1-[5-[3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]-3-(1-tert-butylpyrrolidin-3-yl)piperidine?
The InChIKey is MPJAZBUFVRNLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H102N6/c1-46(2,3)42-19-27-54(28-20-42)34-41-18-29-58(35-41)50(13,14)23-24-51(15,16)59-31-22-43(36-55-37-45(38-55)47(4,5)6)53(40-59,44-21-30-57(39-44)49(10,11)12)56-32-25-52(17,26-33-56)48(7,8)9/h41-45H,18-40H2,1-17H3.
What are the key properties of 4-[(3-tert-butylazetidin-1-yl)methyl]-3-(4-tert-butyl-4-methylpiperidin-1-yl)-1-[5-[3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]-3-(1-tert-butylpyrrolidin-3-yl)piperidine?
4-[(3-tert-butylazetidin-1-yl)methyl]-3-(4-tert-butyl-4-methylpiperidin-1-yl)-1-[5-[3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]-3-(1-tert-butylpyrrolidin-3-yl)piperidine has a molecular weight of 823.44 g/mol, XLogP of 10.71, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-tert-butylazetidin-1-yl)methyl]-3-(4-tert-butyl-4-methylpiperidin-1-yl)-1-[5-[3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]-3-(1-tert-butylpyrrolidin-3-yl)piperidine is sourced from PubChem (CID 170391936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).