1-[(1-tert-butylazetidin-3-yl)methyl]-4-[5-[4-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine

C33H66N6 — CID 156551344

IUPAC1-[(1-tert-butylazetidin-3-yl)methyl]-4-[5-[4-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine
SMILESCC(C)(C)N1CC(CN2CCN(C(C)(C)CCC(C)(C)N3CCN(C[C@@H]4CCN(C(C)(C)C)C4)CC3)CC2)C1
InChIInChI=1S/C33H66N6/c1-30(2,3)38-14-11-28(25-38)23-34-15-19-36(20-16-34)32(7,8)12-13-33(9,10)37-21-17-35(18-22-37)24-29-26-39(27-29)31(4,5)6/h28-29H,11-27H2,1-10H3/t28-/m0/s1
InChIKeyAUYXJTTXBUGVKP-NDEPHWFRSA-N
MW546.93 g/mol
LogP4.41
Rot. Bonds9

About 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[5-[4-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine

1-[(1-tert-butylazetidin-3-yl)methyl]-4-[5-[4-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine (PubChem CID 156551344) has the molecular formula C33H66N6 and a molecular weight of 546.93 g/mol. Its IUPAC name is 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[5-[4-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine.

Molecular Properties

Compound Name1-[(1-tert-butylazetidin-3-yl)methyl]-4-[5-[4-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine
PubChem CID156551344
Molecular FormulaC33H66N6
Molecular Weight546.93 g/mol
Exact Mass546.53
IUPAC Name1-[(1-tert-butylazetidin-3-yl)methyl]-4-[5-[4-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine
SMILESCC(C)(C)N1CC(CN2CCN(C(C)(C)CCC(C)(C)N3CCN(C[C@@H]4CCN(C(C)(C)C)C4)CC3)CC2)C1
InChIInChI=1S/C33H66N6/c1-30(2,3)38-14-11-28(25-38)23-34-15-19-36(20-16-34)32(7,8)12-13-33(9,10)37-21-17-35(18-22-37)24-29-26-39(27-29)31(4,5)6/h28-29H,11-27H2,1-10H3/t28-/m0/s1
InChIKeyAUYXJTTXBUGVKP-NDEPHWFRSA-N
XLogP4.41
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.93
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[5-[4-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine?
The IUPAC name of 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[5-[4-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine (CID 156551344) is 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[5-[4-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine.
What is the SMILES notation for 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[5-[4-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine?
The canonical SMILES for 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[5-[4-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine is CC(C)(C)N1CC(CN2CCN(C(C)(C)CCC(C)(C)N3CCN(C[C@@H]4CCN(C(C)(C)C)C4)CC3)CC2)C1.
What is the InChIKey of 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[5-[4-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine?
The InChIKey is AUYXJTTXBUGVKP-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H66N6/c1-30(2,3)38-14-11-28(25-38)23-34-15-19-36(20-16-34)32(7,8)12-13-33(9,10)37-21-17-35(18-22-37)24-29-26-39(27-29)31(4,5)6/h28-29H,11-27H2,1-10H3/t28-/m0/s1.
What are the key properties of 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[5-[4-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine?
1-[(1-tert-butylazetidin-3-yl)methyl]-4-[5-[4-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine has a molecular weight of 546.93 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[5-[4-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine is sourced from PubChem (CID 156551344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).