(4S,5R)-1-cyclobutyl-3-[2-[(3S,4R)-1-cyclobutyl-4-propylpiperidin-3-yl]ethyl]-5-methyl-4-propylpiperidine

C27H50N2 — CID 138739828

IUPAC(4S,5R)-1-cyclobutyl-3-[2-[(3S,4R)-1-cyclobutyl-4-propylpiperidin-3-yl]ethyl]-5-methyl-4-propylpiperidine
SMILESCCC[C@@H]1CCN(C2CCC2)C[C@H]1CCC1CN(C2CCC2)C[C@H](C)[C@@H]1CCC
InChIInChI=1S/C27H50N2/c1-4-8-22-16-17-28(25-10-6-11-25)19-23(22)14-15-24-20-29(26-12-7-13-26)18-21(3)27(24)9-5-2/h21-27H,4-20H2,1-3H3/t21-,22+,23+,24?,27-/m0/s1
InChIKeyJAUXOIOHLPNACP-DXBZRCQISA-N
MW402.71 g/mol
LogP6.59
Rot. Bonds9

About (4S,5R)-1-cyclobutyl-3-[2-[(3S,4R)-1-cyclobutyl-4-propylpiperidin-3-yl]ethyl]-5-methyl-4-propylpiperidine

(4S,5R)-1-cyclobutyl-3-[2-[(3S,4R)-1-cyclobutyl-4-propylpiperidin-3-yl]ethyl]-5-methyl-4-propylpiperidine (PubChem CID 138739828) has the molecular formula C27H50N2 and a molecular weight of 402.71 g/mol. Its IUPAC name is (4S,5R)-1-cyclobutyl-3-[2-[(3S,4R)-1-cyclobutyl-4-propylpiperidin-3-yl]ethyl]-5-methyl-4-propylpiperidine.

Molecular Properties

Compound Name(4S,5R)-1-cyclobutyl-3-[2-[(3S,4R)-1-cyclobutyl-4-propylpiperidin-3-yl]ethyl]-5-methyl-4-propylpiperidine
PubChem CID138739828
Molecular FormulaC27H50N2
Molecular Weight402.71 g/mol
Exact Mass402.40
IUPAC Name(4S,5R)-1-cyclobutyl-3-[2-[(3S,4R)-1-cyclobutyl-4-propylpiperidin-3-yl]ethyl]-5-methyl-4-propylpiperidine
SMILESCCC[C@@H]1CCN(C2CCC2)C[C@H]1CCC1CN(C2CCC2)C[C@H](C)[C@@H]1CCC
InChIInChI=1S/C27H50N2/c1-4-8-22-16-17-28(25-10-6-11-25)19-23(22)14-15-24-20-29(26-12-7-13-26)18-21(3)27(24)9-5-2/h21-27H,4-20H2,1-3H3/t21-,22+,23+,24?,27-/m0/s1
InChIKeyJAUXOIOHLPNACP-DXBZRCQISA-N
XLogP6.59
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.71
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-cyclobutyl-3-[2-[(3S,4R)-1-cyclobutyl-4-propylpiperidin-3-yl]ethyl]-5-methyl-4-propylpiperidine?
The IUPAC name of (4S,5R)-1-cyclobutyl-3-[2-[(3S,4R)-1-cyclobutyl-4-propylpiperidin-3-yl]ethyl]-5-methyl-4-propylpiperidine (CID 138739828) is (4S,5R)-1-cyclobutyl-3-[2-[(3S,4R)-1-cyclobutyl-4-propylpiperidin-3-yl]ethyl]-5-methyl-4-propylpiperidine.
What is the SMILES notation for (4S,5R)-1-cyclobutyl-3-[2-[(3S,4R)-1-cyclobutyl-4-propylpiperidin-3-yl]ethyl]-5-methyl-4-propylpiperidine?
The canonical SMILES for (4S,5R)-1-cyclobutyl-3-[2-[(3S,4R)-1-cyclobutyl-4-propylpiperidin-3-yl]ethyl]-5-methyl-4-propylpiperidine is CCC[C@@H]1CCN(C2CCC2)C[C@H]1CCC1CN(C2CCC2)C[C@H](C)[C@@H]1CCC.
What is the InChIKey of (4S,5R)-1-cyclobutyl-3-[2-[(3S,4R)-1-cyclobutyl-4-propylpiperidin-3-yl]ethyl]-5-methyl-4-propylpiperidine?
The InChIKey is JAUXOIOHLPNACP-DXBZRCQISA-N. The full InChI is InChI=1S/C27H50N2/c1-4-8-22-16-17-28(25-10-6-11-25)19-23(22)14-15-24-20-29(26-12-7-13-26)18-21(3)27(24)9-5-2/h21-27H,4-20H2,1-3H3/t21-,22+,23+,24?,27-/m0/s1.
What are the key properties of (4S,5R)-1-cyclobutyl-3-[2-[(3S,4R)-1-cyclobutyl-4-propylpiperidin-3-yl]ethyl]-5-methyl-4-propylpiperidine?
(4S,5R)-1-cyclobutyl-3-[2-[(3S,4R)-1-cyclobutyl-4-propylpiperidin-3-yl]ethyl]-5-methyl-4-propylpiperidine has a molecular weight of 402.71 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-cyclobutyl-3-[2-[(3S,4R)-1-cyclobutyl-4-propylpiperidin-3-yl]ethyl]-5-methyl-4-propylpiperidine is sourced from PubChem (CID 138739828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).