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

C30H38N2O3 — CID 122650156

IUPAC3-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
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(CCN(Cc3ccc(C(=O)O)cc3OC)CC2)C1
InChIInChI=1S/C30H38N2O3/c1-3-22(15-21-7-5-4-6-8-21)26-17-27(26)31-25-18-30(19-25)11-13-32(14-12-30)20-24-10-9-23(29(33)34)16-28(24)35-2/h4-10,15-16,25-27,31H,3,11-14,17-20H2,1-2H3,(H,33,34)/b22-15+/t26-,27+/m0/s1
InChIKeyLKULVHXHCAXIPA-KBDSHKANSA-N
MW474.65 g/mol
LogP5.61
Rot. Bonds9

About 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

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 (PubChem CID 122650156) has the molecular formula C30H38N2O3 and a molecular weight of 474.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID122650156
Molecular FormulaC30H38N2O3
Molecular Weight474.65 g/mol
Exact Mass474.29
IUPAC Name3-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
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(CCN(Cc3ccc(C(=O)O)cc3OC)CC2)C1
InChIInChI=1S/C30H38N2O3/c1-3-22(15-21-7-5-4-6-8-21)26-17-27(26)31-25-18-30(19-25)11-13-32(14-12-30)20-24-10-9-23(29(33)34)16-28(24)35-2/h4-10,15-16,25-27,31H,3,11-14,17-20H2,1-2H3,(H,33,34)/b22-15+/t26-,27+/m0/s1
InChIKeyLKULVHXHCAXIPA-KBDSHKANSA-N
XLogP5.61
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
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
3-fluoro-4-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid
CID 138711276
(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
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
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
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
3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
CID 117219368
N-[2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]methanesulfonamide
CID 139481820
2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 159293319

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(CCN(Cc3ccc(C(=O)O)cc3OC)CC2)C1.
What is the InChIKey of 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?
The InChIKey is LKULVHXHCAXIPA-KBDSHKANSA-N. The full InChI is InChI=1S/C30H38N2O3/c1-3-22(15-21-7-5-4-6-8-21)26-17-27(26)31-25-18-30(19-25)11-13-32(14-12-30)20-24-10-9-23(29(33)34)16-28(24)35-2/h4-10,15-16,25-27,31H,3,11-14,17-20H2,1-2H3,(H,33,34)/b22-15+/t26-,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 474.65 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122650156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).