3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide

C22H31N3O — CID 153429583

IUPAC3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCC(N)=O)C2
InChIInChI=1S/C22H31N3O/c1-2-17(10-16-6-4-3-5-7-16)19-11-20(19)24-18-12-22(13-18)14-25(15-22)9-8-21(23)26/h3-7,10,18-20,24H,2,8-9,11-15H2,1H3,(H2,23,26)/b17-10+/t19-,20+/m0/s1
InChIKeyRSUCSDSFPKEEEH-ZVIVXHKUSA-N
MW353.51 g/mol
LogP2.80
Rot. Bonds8

About 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide

3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide (PubChem CID 153429583) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide.

Molecular Properties

Compound Name3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide
PubChem CID153429583
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCC(N)=O)C2
InChIInChI=1S/C22H31N3O/c1-2-17(10-16-6-4-3-5-7-16)19-11-20(19)24-18-12-22(13-18)14-25(15-22)9-8-21(23)26/h3-7,10,18-20,24H,2,8-9,11-15H2,1H3,(H2,23,26)/b17-10+/t19-,20+/m0/s1
InChIKeyRSUCSDSFPKEEEH-ZVIVXHKUSA-N
XLogP2.80
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide?
The IUPAC name of 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide (CID 153429583) is 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide.
What is the SMILES notation for 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide?
The canonical SMILES for 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCC(N)=O)C2.
What is the InChIKey of 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide?
The InChIKey is RSUCSDSFPKEEEH-ZVIVXHKUSA-N. The full InChI is InChI=1S/C22H31N3O/c1-2-17(10-16-6-4-3-5-7-16)19-11-20(19)24-18-12-22(13-18)14-25(15-22)9-8-21(23)26/h3-7,10,18-20,24H,2,8-9,11-15H2,1H3,(H2,23,26)/b17-10+/t19-,20+/m0/s1.
What are the key properties of 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide?
3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide has a molecular weight of 353.51 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide is sourced from PubChem (CID 153429583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).