6-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]spiro[3.3]heptan-2-amine

C22H28N4O — CID 155266072

IUPAC6-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]spiro[3.3]heptan-2-amine
SMILESNC1CC2(C1)CC(c1nc(C3(CN[C@@H]4C[C@H]4c4ccccc4)CC3)no1)C2
InChIInChI=1S/C22H28N4O/c23-16-11-21(12-16)9-15(10-21)19-25-20(26-27-19)22(6-7-22)13-24-18-8-17(18)14-4-2-1-3-5-14/h1-5,15-18,24H,6-13,23H2/t15?,16?,17-,18+,21?/m0/s1
InChIKeyMETZAXQNLAWVRE-KBMBEYODSA-N
MW364.49 g/mol
LogP3.23
Rot. Bonds6

About 6-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]spiro[3.3]heptan-2-amine

6-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]spiro[3.3]heptan-2-amine (PubChem CID 155266072) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 6-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]spiro[3.3]heptan-2-amine.

Molecular Properties

Compound Name6-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]spiro[3.3]heptan-2-amine
PubChem CID155266072
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name6-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]spiro[3.3]heptan-2-amine
SMILESNC1CC2(C1)CC(c1nc(C3(CN[C@@H]4C[C@H]4c4ccccc4)CC3)no1)C2
InChIInChI=1S/C22H28N4O/c23-16-11-21(12-16)9-15(10-21)19-25-20(26-27-19)22(6-7-22)13-24-18-8-17(18)14-4-2-1-3-5-14/h1-5,15-18,24H,6-13,23H2/t15?,16?,17-,18+,21?/m0/s1
InChIKeyMETZAXQNLAWVRE-KBMBEYODSA-N
XLogP3.23
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]spiro[3.3]heptan-2-amine?
The IUPAC name of 6-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]spiro[3.3]heptan-2-amine (CID 155266072) is 6-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]spiro[3.3]heptan-2-amine.
What is the SMILES notation for 6-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]spiro[3.3]heptan-2-amine?
The canonical SMILES for 6-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]spiro[3.3]heptan-2-amine is NC1CC2(C1)CC(c1nc(C3(CN[C@@H]4C[C@H]4c4ccccc4)CC3)no1)C2.
What is the InChIKey of 6-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]spiro[3.3]heptan-2-amine?
The InChIKey is METZAXQNLAWVRE-KBMBEYODSA-N. The full InChI is InChI=1S/C22H28N4O/c23-16-11-21(12-16)9-15(10-21)19-25-20(26-27-19)22(6-7-22)13-24-18-8-17(18)14-4-2-1-3-5-14/h1-5,15-18,24H,6-13,23H2/t15?,16?,17-,18+,21?/m0/s1.
What are the key properties of 6-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]spiro[3.3]heptan-2-amine?
6-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]spiro[3.3]heptan-2-amine has a molecular weight of 364.49 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]spiro[3.3]heptan-2-amine is sourced from PubChem (CID 155266072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).