2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanol

C23H34N2O — CID 134468943

IUPAC2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanol
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(CCN(CCO)CC2)C1
InChIInChI=1S/C23H34N2O/c1-2-19(14-18-6-4-3-5-7-18)21-15-22(21)24-20-16-23(17-20)8-10-25(11-9-23)12-13-26/h3-7,14,20-22,24,26H,2,8-13,15-17H2,1H3/b19-14+/t21-,22+/m0/s1
InChIKeyWNPFGIFEKPKWMQ-ISHKIFBASA-N
MW354.54 g/mol
LogP3.69
Rot. Bonds7

About 2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanol

2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanol (PubChem CID 134468943) has the molecular formula C23H34N2O and a molecular weight of 354.54 g/mol. Its IUPAC name is 2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanol.

Molecular Properties

Compound Name2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanol
PubChem CID134468943
Molecular FormulaC23H34N2O
Molecular Weight354.54 g/mol
Exact Mass354.27
IUPAC Name2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanol
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(CCN(CCO)CC2)C1
InChIInChI=1S/C23H34N2O/c1-2-19(14-18-6-4-3-5-7-18)21-15-22(21)24-20-16-23(17-20)8-10-25(11-9-23)12-13-26/h3-7,14,20-22,24,26H,2,8-13,15-17H2,1H3/b19-14+/t21-,22+/m0/s1
InChIKeyWNPFGIFEKPKWMQ-ISHKIFBASA-N
XLogP3.69
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanol?
The IUPAC name of 2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanol (CID 134468943) is 2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanol.
What is the SMILES notation for 2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanol?
The canonical SMILES for 2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanol is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(CCN(CCO)CC2)C1.
What is the InChIKey of 2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanol?
The InChIKey is WNPFGIFEKPKWMQ-ISHKIFBASA-N. The full InChI is InChI=1S/C23H34N2O/c1-2-19(14-18-6-4-3-5-7-18)21-15-22(21)24-20-16-23(17-20)8-10-25(11-9-23)12-13-26/h3-7,14,20-22,24,26H,2,8-13,15-17H2,1H3/b19-14+/t21-,22+/m0/s1.
What are the key properties of 2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanol?
2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanol has a molecular weight of 354.54 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanol is sourced from PubChem (CID 134468943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).