4-[[2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid;dihydrochloride

C29H38Cl2N2O2 — CID 138677663

IUPAC4-[[2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid;dihydrochloride
SMILESCC/C(=C\c1ccccc1)C1CC1NC1CC2(CCN(Cc3ccc(C(=O)O)cc3)CC2)C1.Cl.Cl
InChIInChI=1S/C29H36N2O2.2ClH/c1-2-23(16-21-6-4-3-5-7-21)26-17-27(26)30-25-18-29(19-25)12-14-31(15-13-29)20-22-8-10-24(11-9-22)28(32)33;;/h3-11,16,25-27,30H,2,12-15,17-20H2,1H3,(H,32,33);2*1H/b23-16+;;
InChIKeyRVIBNEWZTLMIEI-CGSMVWNQSA-N
MW517.54 g/mol
LogP6.44
Rot. Bonds8

About 4-[[2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid;dihydrochloride

4-[[2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid;dihydrochloride (PubChem CID 138677663) has the molecular formula C29H38Cl2N2O2 and a molecular weight of 517.54 g/mol. Its IUPAC name is 4-[[2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid;dihydrochloride.

Molecular Properties

Compound Name4-[[2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid;dihydrochloride
PubChem CID138677663
Molecular FormulaC29H38Cl2N2O2
Molecular Weight517.54 g/mol
Exact Mass516.23
IUPAC Name4-[[2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid;dihydrochloride
SMILESCC/C(=C\c1ccccc1)C1CC1NC1CC2(CCN(Cc3ccc(C(=O)O)cc3)CC2)C1.Cl.Cl
InChIInChI=1S/C29H36N2O2.2ClH/c1-2-23(16-21-6-4-3-5-7-21)26-17-27(26)30-25-18-29(19-25)12-14-31(15-13-29)20-22-8-10-24(11-9-22)28(32)33;;/h3-11,16,25-27,30H,2,12-15,17-20H2,1H3,(H,32,33);2*1H/b23-16+;;
InChIKeyRVIBNEWZTLMIEI-CGSMVWNQSA-N
XLogP6.44
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.54
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid;dihydrochloride with MolForge

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Related Compounds

1-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]propan-2-one
CID 157268330
3-methoxy-4-[[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid
CID 122650156
2-methyl-1-[2-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]propan-2-ol
CID 134469199
(2R)-1-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]propan-2-ol
CID 134469033
2-[2-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanesulfonamide;dihydrochloride
CID 159995617
2-(2-aminoethyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)
CID 159011849
N,N-dimethyl-2-[6-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]acetamide
CID 139481845
5-hydroxy-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]pentan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 160766224
2-[6-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanol
CID 155160251
N-(2-hydroxyethyl)-2-[6-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]acetamide
CID 139481915
2-(2,2-difluoroethyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine
CID 122649863
3-fluoro-4-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid
CID 138711276

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid;dihydrochloride?
The IUPAC name of 4-[[2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid;dihydrochloride (CID 138677663) is 4-[[2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid;dihydrochloride.
What is the SMILES notation for 4-[[2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid;dihydrochloride?
The canonical SMILES for 4-[[2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid;dihydrochloride is CC/C(=C\c1ccccc1)C1CC1NC1CC2(CCN(Cc3ccc(C(=O)O)cc3)CC2)C1.Cl.Cl.
What is the InChIKey of 4-[[2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid;dihydrochloride?
The InChIKey is RVIBNEWZTLMIEI-CGSMVWNQSA-N. The full InChI is InChI=1S/C29H36N2O2.2ClH/c1-2-23(16-21-6-4-3-5-7-21)26-17-27(26)30-25-18-29(19-25)12-14-31(15-13-29)20-22-8-10-24(11-9-22)28(32)33;;/h3-11,16,25-27,30H,2,12-15,17-20H2,1H3,(H,32,33);2*1H/b23-16+;;.
What are the key properties of 4-[[2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid;dihydrochloride?
4-[[2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid;dihydrochloride has a molecular weight of 517.54 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid;dihydrochloride is sourced from PubChem (CID 138677663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).