(2S,6R)-4-(1-tert-butylazetidin-3-yl)-1-[5-[3-(4-tert-butylpiperidin-1-yl)azetidin-1-yl]-2-methylhexan-2-yl]-2,6-dimethylpiperazine

C32H63N5 — CID 146548331

IUPAC(2S,6R)-4-(1-tert-butylazetidin-3-yl)-1-[5-[3-(4-tert-butylpiperidin-1-yl)azetidin-1-yl]-2-methylhexan-2-yl]-2,6-dimethylpiperazine
SMILESCC(CCC(C)(C)N1[C@H](C)CN(C2CN(C(C)(C)C)C2)C[C@@H]1C)N1CC(N2CCC(C(C)(C)C)CC2)C1
InChIInChI=1S/C32H63N5/c1-24(34-20-28(21-34)33-16-13-27(14-17-33)30(4,5)6)12-15-32(10,11)37-25(2)18-35(19-26(37)3)29-22-36(23-29)31(7,8)9/h24-29H,12-23H2,1-11H3/t24?,25-,26+
InChIKeyOSYDWNIIGKASSN-NXMIGULDSA-N
MW517.89 g/mol
LogP5.25
Rot. Bonds7

About (2S,6R)-4-(1-tert-butylazetidin-3-yl)-1-[5-[3-(4-tert-butylpiperidin-1-yl)azetidin-1-yl]-2-methylhexan-2-yl]-2,6-dimethylpiperazine

(2S,6R)-4-(1-tert-butylazetidin-3-yl)-1-[5-[3-(4-tert-butylpiperidin-1-yl)azetidin-1-yl]-2-methylhexan-2-yl]-2,6-dimethylpiperazine (PubChem CID 146548331) has the molecular formula C32H63N5 and a molecular weight of 517.89 g/mol. Its IUPAC name is (2S,6R)-4-(1-tert-butylazetidin-3-yl)-1-[5-[3-(4-tert-butylpiperidin-1-yl)azetidin-1-yl]-2-methylhexan-2-yl]-2,6-dimethylpiperazine.

Molecular Properties

Compound Name(2S,6R)-4-(1-tert-butylazetidin-3-yl)-1-[5-[3-(4-tert-butylpiperidin-1-yl)azetidin-1-yl]-2-methylhexan-2-yl]-2,6-dimethylpiperazine
PubChem CID146548331
Molecular FormulaC32H63N5
Molecular Weight517.89 g/mol
Exact Mass517.51
IUPAC Name(2S,6R)-4-(1-tert-butylazetidin-3-yl)-1-[5-[3-(4-tert-butylpiperidin-1-yl)azetidin-1-yl]-2-methylhexan-2-yl]-2,6-dimethylpiperazine
SMILESCC(CCC(C)(C)N1[C@H](C)CN(C2CN(C(C)(C)C)C2)C[C@@H]1C)N1CC(N2CCC(C(C)(C)C)CC2)C1
InChIInChI=1S/C32H63N5/c1-24(34-20-28(21-34)33-16-13-27(14-17-33)30(4,5)6)12-15-32(10,11)37-25(2)18-35(19-26(37)3)29-22-36(23-29)31(7,8)9/h24-29H,12-23H2,1-11H3/t24?,25-,26+
InChIKeyOSYDWNIIGKASSN-NXMIGULDSA-N
XLogP5.25
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.89
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(1-tert-butylazetidin-3-yl)-1-[5-[3-(4-tert-butylpiperidin-1-yl)azetidin-1-yl]-2-methylhexan-2-yl]-2,6-dimethylpiperazine?
The IUPAC name of (2S,6R)-4-(1-tert-butylazetidin-3-yl)-1-[5-[3-(4-tert-butylpiperidin-1-yl)azetidin-1-yl]-2-methylhexan-2-yl]-2,6-dimethylpiperazine (CID 146548331) is (2S,6R)-4-(1-tert-butylazetidin-3-yl)-1-[5-[3-(4-tert-butylpiperidin-1-yl)azetidin-1-yl]-2-methylhexan-2-yl]-2,6-dimethylpiperazine.
What is the SMILES notation for (2S,6R)-4-(1-tert-butylazetidin-3-yl)-1-[5-[3-(4-tert-butylpiperidin-1-yl)azetidin-1-yl]-2-methylhexan-2-yl]-2,6-dimethylpiperazine?
The canonical SMILES for (2S,6R)-4-(1-tert-butylazetidin-3-yl)-1-[5-[3-(4-tert-butylpiperidin-1-yl)azetidin-1-yl]-2-methylhexan-2-yl]-2,6-dimethylpiperazine is CC(CCC(C)(C)N1[C@H](C)CN(C2CN(C(C)(C)C)C2)C[C@@H]1C)N1CC(N2CCC(C(C)(C)C)CC2)C1.
What is the InChIKey of (2S,6R)-4-(1-tert-butylazetidin-3-yl)-1-[5-[3-(4-tert-butylpiperidin-1-yl)azetidin-1-yl]-2-methylhexan-2-yl]-2,6-dimethylpiperazine?
The InChIKey is OSYDWNIIGKASSN-NXMIGULDSA-N. The full InChI is InChI=1S/C32H63N5/c1-24(34-20-28(21-34)33-16-13-27(14-17-33)30(4,5)6)12-15-32(10,11)37-25(2)18-35(19-26(37)3)29-22-36(23-29)31(7,8)9/h24-29H,12-23H2,1-11H3/t24?,25-,26+.
What are the key properties of (2S,6R)-4-(1-tert-butylazetidin-3-yl)-1-[5-[3-(4-tert-butylpiperidin-1-yl)azetidin-1-yl]-2-methylhexan-2-yl]-2,6-dimethylpiperazine?
(2S,6R)-4-(1-tert-butylazetidin-3-yl)-1-[5-[3-(4-tert-butylpiperidin-1-yl)azetidin-1-yl]-2-methylhexan-2-yl]-2,6-dimethylpiperazine has a molecular weight of 517.89 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-(1-tert-butylazetidin-3-yl)-1-[5-[3-(4-tert-butylpiperidin-1-yl)azetidin-1-yl]-2-methylhexan-2-yl]-2,6-dimethylpiperazine is sourced from PubChem (CID 146548331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).