(3E,4Z)-6-[3-[7-[(1E)-1-[[(E)-2-chloroethenyl]amino]buta-1,3-dienyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-3-(fluoromethylidene)hepta-4,6-dien-1-one

C35H54ClFN4O4 — CID 167070388

IUPAC(3E,4Z)-6-[3-[7-[(1E)-1-[[(E)-2-chloroethenyl]amino]buta-1,3-dienyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-3-(fluoromethylidene)hepta-4,6-dien-1-one
SMILESC=C/C=C(\N/C=C/Cl)N1CCC2(CC1)CC(CCCOC(=C)/C=C\C(=C\F)CC(=O)N1CC(CNCCCC[C@H](O)CO)C1)C2
InChIInChI=1S/C35H54ClFN4O4/c1-3-7-33(39-16-14-36)40-17-12-35(13-18-40)21-30(22-35)8-6-19-45-28(2)10-11-29(23-37)20-34(44)41-25-31(26-41)24-38-15-5-4-9-32(43)27-42/h3,7,10-11,14,16,23,30-32,38-39,42-43H,1-2,4-6,8-9,12-13,15,17-22,24-27H2/b11-10-,16-14+,29-23-,33-7+/t32-/m0/s1
InChIKeyHACSXJUSBFNXNC-ZKOYBVILSA-N
MW649.29 g/mol
LogP5.49
Rot. Bonds21

About (3E,4Z)-6-[3-[7-[(1E)-1-[[(E)-2-chloroethenyl]amino]buta-1,3-dienyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-3-(fluoromethylidene)hepta-4,6-dien-1-one

(3E,4Z)-6-[3-[7-[(1E)-1-[[(E)-2-chloroethenyl]amino]buta-1,3-dienyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-3-(fluoromethylidene)hepta-4,6-dien-1-one (PubChem CID 167070388) has the molecular formula C35H54ClFN4O4 and a molecular weight of 649.29 g/mol. Its IUPAC name is (3E,4Z)-6-[3-[7-[(1E)-1-[[(E)-2-chloroethenyl]amino]buta-1,3-dienyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-3-(fluoromethylidene)hepta-4,6-dien-1-one.

Molecular Properties

Compound Name(3E,4Z)-6-[3-[7-[(1E)-1-[[(E)-2-chloroethenyl]amino]buta-1,3-dienyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-3-(fluoromethylidene)hepta-4,6-dien-1-one
PubChem CID167070388
Molecular FormulaC35H54ClFN4O4
Molecular Weight649.29 g/mol
Exact Mass648.38
IUPAC Name(3E,4Z)-6-[3-[7-[(1E)-1-[[(E)-2-chloroethenyl]amino]buta-1,3-dienyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-3-(fluoromethylidene)hepta-4,6-dien-1-one
SMILESC=C/C=C(\N/C=C/Cl)N1CCC2(CC1)CC(CCCOC(=C)/C=C\C(=C\F)CC(=O)N1CC(CNCCCC[C@H](O)CO)C1)C2
InChIInChI=1S/C35H54ClFN4O4/c1-3-7-33(39-16-14-36)40-17-12-35(13-18-40)21-30(22-35)8-6-19-45-28(2)10-11-29(23-37)20-34(44)41-25-31(26-41)24-38-15-5-4-9-32(43)27-42/h3,7,10-11,14,16,23,30-32,38-39,42-43H,1-2,4-6,8-9,12-13,15,17-22,24-27H2/b11-10-,16-14+,29-23-,33-7+/t32-/m0/s1
InChIKeyHACSXJUSBFNXNC-ZKOYBVILSA-N
XLogP5.49
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.29
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E,4Z)-6-[3-[7-[(1E)-1-[[(E)-2-chloroethenyl]amino]buta-1,3-dienyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-3-(fluoromethylidene)hepta-4,6-dien-1-one with MolForge

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Related Compounds

propan-2-yl 3-[2-[4-[2-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-oxoethyl]-3,5-difluorophenoxy]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 167070473
1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone
CID 167070461
2-(2-aminoethyl)-7-azaspiro[3.5]nonane-7-carboxylic acid
CID 156506663
2-[3-[3,5-difluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]-6-azaspiro[2.5]octane-6-carbaldehyde
CID 164773736
propan-2-yl 2-[3-[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 76684030
tert-butyl 2-(2-aminoethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 155438113
1-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)-4-(7-methyl-7-azaspiro[3.5]nonan-2-yl)butan-1-one
CID 170133437
1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-(3-piperidin-1-id-4-ylpropoxy)phenyl]ethanone;tungsten
CID 164773750
tert-butyl 2-(aminomethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 56962135
benzyl 2-(2-hydroxyethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 142324856
2-fluoro-4-[3-[7-(1-methylcyclopropanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]propoxy]benzoic acid
CID 71135984
1-[3-[(sulfanylamino)methyl]azetidin-1-yl]prop-2-en-1-one
CID 167098401

Frequently Asked Questions

What is the IUPAC name of (3E,4Z)-6-[3-[7-[(1E)-1-[[(E)-2-chloroethenyl]amino]buta-1,3-dienyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-3-(fluoromethylidene)hepta-4,6-dien-1-one?
The IUPAC name of (3E,4Z)-6-[3-[7-[(1E)-1-[[(E)-2-chloroethenyl]amino]buta-1,3-dienyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-3-(fluoromethylidene)hepta-4,6-dien-1-one (CID 167070388) is (3E,4Z)-6-[3-[7-[(1E)-1-[[(E)-2-chloroethenyl]amino]buta-1,3-dienyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-3-(fluoromethylidene)hepta-4,6-dien-1-one.
What is the SMILES notation for (3E,4Z)-6-[3-[7-[(1E)-1-[[(E)-2-chloroethenyl]amino]buta-1,3-dienyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-3-(fluoromethylidene)hepta-4,6-dien-1-one?
The canonical SMILES for (3E,4Z)-6-[3-[7-[(1E)-1-[[(E)-2-chloroethenyl]amino]buta-1,3-dienyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-3-(fluoromethylidene)hepta-4,6-dien-1-one is C=C/C=C(\N/C=C/Cl)N1CCC2(CC1)CC(CCCOC(=C)/C=C\C(=C\F)CC(=O)N1CC(CNCCCC[C@H](O)CO)C1)C2.
What is the InChIKey of (3E,4Z)-6-[3-[7-[(1E)-1-[[(E)-2-chloroethenyl]amino]buta-1,3-dienyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-3-(fluoromethylidene)hepta-4,6-dien-1-one?
The InChIKey is HACSXJUSBFNXNC-ZKOYBVILSA-N. The full InChI is InChI=1S/C35H54ClFN4O4/c1-3-7-33(39-16-14-36)40-17-12-35(13-18-40)21-30(22-35)8-6-19-45-28(2)10-11-29(23-37)20-34(44)41-25-31(26-41)24-38-15-5-4-9-32(43)27-42/h3,7,10-11,14,16,23,30-32,38-39,42-43H,1-2,4-6,8-9,12-13,15,17-22,24-27H2/b11-10-,16-14+,29-23-,33-7+/t32-/m0/s1.
What are the key properties of (3E,4Z)-6-[3-[7-[(1E)-1-[[(E)-2-chloroethenyl]amino]buta-1,3-dienyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-3-(fluoromethylidene)hepta-4,6-dien-1-one?
(3E,4Z)-6-[3-[7-[(1E)-1-[[(E)-2-chloroethenyl]amino]buta-1,3-dienyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-3-(fluoromethylidene)hepta-4,6-dien-1-one has a molecular weight of 649.29 g/mol, XLogP of 5.49, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z)-6-[3-[7-[(1E)-1-[[(E)-2-chloroethenyl]amino]buta-1,3-dienyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-3-(fluoromethylidene)hepta-4,6-dien-1-one is sourced from PubChem (CID 167070388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).