1-tert-butyl-4-[[4-[5-[(3S)-3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine

C37H72N4 — CID 156551545

IUPAC1-tert-butyl-4-[[4-[5-[(3S)-3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine
SMILESCC(C)(C)C1CCN(C[C@@H]2CCN(C(C)(C)CCC(C)(C)C3CCN(CC4CCN(C(C)(C)C)CC4)CC3)C2)CC1
InChIInChI=1S/C37H72N4/c1-34(2,3)32-14-20-39(21-15-32)28-31-13-26-41(29-31)37(9,10)19-18-36(7,8)33-16-22-38(23-17-33)27-30-11-24-40(25-12-30)35(4,5)6/h30-33H,11-29H2,1-10H3/t31-/m0/s1
InChIKeyGQMIZAOJYYYPEV-HKBQPEDESA-N
MW573.01 g/mol
LogP7.87
Rot. Bonds9

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

1-tert-butyl-4-[[4-[5-[(3S)-3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine (PubChem CID 156551545) has the molecular formula C37H72N4 and a molecular weight of 573.01 g/mol. Its IUPAC name is 1-tert-butyl-4-[[4-[5-[(3S)-3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine.

Molecular Properties

Compound Name1-tert-butyl-4-[[4-[5-[(3S)-3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine
PubChem CID156551545
Molecular FormulaC37H72N4
Molecular Weight573.01 g/mol
Exact Mass572.58
IUPAC Name1-tert-butyl-4-[[4-[5-[(3S)-3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine
SMILESCC(C)(C)C1CCN(C[C@@H]2CCN(C(C)(C)CCC(C)(C)C3CCN(CC4CCN(C(C)(C)C)CC4)CC3)C2)CC1
InChIInChI=1S/C37H72N4/c1-34(2,3)32-14-20-39(21-15-32)28-31-13-26-41(29-31)37(9,10)19-18-36(7,8)33-16-22-38(23-17-33)27-30-11-24-40(25-12-30)35(4,5)6/h30-33H,11-29H2,1-10H3/t31-/m0/s1
InChIKeyGQMIZAOJYYYPEV-HKBQPEDESA-N
XLogP7.87
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.01
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[[4-[5-[(3S)-3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine?
The IUPAC name of 1-tert-butyl-4-[[4-[5-[(3S)-3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine (CID 156551545) is 1-tert-butyl-4-[[4-[5-[(3S)-3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine.
What is the SMILES notation for 1-tert-butyl-4-[[4-[5-[(3S)-3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine?
The canonical SMILES for 1-tert-butyl-4-[[4-[5-[(3S)-3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine is CC(C)(C)C1CCN(C[C@@H]2CCN(C(C)(C)CCC(C)(C)C3CCN(CC4CCN(C(C)(C)C)CC4)CC3)C2)CC1.
What is the InChIKey of 1-tert-butyl-4-[[4-[5-[(3S)-3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine?
The InChIKey is GQMIZAOJYYYPEV-HKBQPEDESA-N. The full InChI is InChI=1S/C37H72N4/c1-34(2,3)32-14-20-39(21-15-32)28-31-13-26-41(29-31)37(9,10)19-18-36(7,8)33-16-22-38(23-17-33)27-30-11-24-40(25-12-30)35(4,5)6/h30-33H,11-29H2,1-10H3/t31-/m0/s1.
What are the key properties of 1-tert-butyl-4-[[4-[5-[(3S)-3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine?
1-tert-butyl-4-[[4-[5-[(3S)-3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine has a molecular weight of 573.01 g/mol, XLogP of 7.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[[4-[5-[(3S)-3-[(4-tert-butylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-1-yl]methyl]piperidine is sourced from PubChem (CID 156551545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).