(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-(naphthalen-1-ylmethyl)-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-one;4-bromobenzaldehyde;1-(bromomethyl)naphthalene;tert-butyl (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride

C138H130Br10ClN5O11 — CID 161376952

IUPAC(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-(naphthalen-1-ylmethyl)-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-one;4-bromobenzaldehyde;1-(bromomethyl)naphthalene;tert-butyl (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride
SMILESBrCc1cccc2ccccc12.C=CC(=O)N1CCC2(CC1)/C(=C\c1ccc(Br)cc1)C(=O)/C2=C/c1ccc(Br)cc1.CC(C)(C)OC(=O)N1CCC2(CC1)/C(=C\c1ccc(Br)cc1)C(=O)/C2=C/c1ccc(Br)cc1.CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)C2.Cl.O=C1/C(=C/c2ccc(Br)cc2)C2(CCN(Cc3cccc4ccccc34)CC2)/C1=C\c1ccc(Br)cc1.O=C1/C(=C/c2ccc(Br)cc2)C2(CCNCC2)/C1=C\c1ccc(Br)cc1.O=Cc1ccc(Br)cc1
InChIInChI=1S/C33H27Br2NO.C27H27Br2NO3.C25H21Br2NO2.C22H19Br2NO.C13H21NO3.C11H9Br.C7H5BrO.ClH/c34-27-12-8-23(9-13-27)20-30-32(37)31(21-24-10-14-28(35)15-11-24)33(30)16-18-36(19-17-33)22-26-6-3-5-25-4-1-2-7-29(25)26;1-26(2,3)33-25(32)30-14-12-27(13-15-30)22(16-18-4-8-20(28)9-5-18)24(31)23(27)17-19-6-10-21(29)11-7-19;1-2-23(29)28-13-11-25(12-14-28)21(15-17-3-7-19(26)8-4-17)24(30)22(25)16-18-5-9-20(27)10-6-18;23-17-5-1-15(2-6-17)13-19-21(26)20(22(19)9-11-25-12-10-22)14-16-3-7-18(24)8-4-16;1-12(2,3)17-11(16)14-6-4-13(5-7-14)8-10(15)9-13;12-8-10-6-3-5-9-4-1-2-7-11(9)10;8-7-3-1-6(5-9)2-4-7;/h1-15,20-21H,16-19,22H2;4-11,16-17H,12-15H2,1-3H3;2-10,15-16H,1,11-14H2;1-8,13-14,25H,9-12H2;4-9H2,1-3H3;1-7H,8H2;1-5H;1H/b30-20-,31-21-;22-16-,23-17-;21-15-,22-16-;19-13-,20-14-;;;;
InChIKeyIKDCPWYIEQAPQK-QGBQXRANSA-N
MW2869.07 g/mol
LogP36.45
Rot. Bonds13

About (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-(naphthalen-1-ylmethyl)-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-one;4-bromobenzaldehyde;1-(bromomethyl)naphthalene;tert-butyl (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride

(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-(naphthalen-1-ylmethyl)-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-one;4-bromobenzaldehyde;1-(bromomethyl)naphthalene;tert-butyl (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride (PubChem CID 161376952) has the molecular formula C138H130Br10ClN5O11 and a molecular weight of 2869.07 g/mol. Its IUPAC name is (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-(naphthalen-1-ylmethyl)-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-one;4-bromobenzaldehyde;1-(bromomethyl)naphthalene;tert-butyl (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride.

Molecular Properties

Compound Name(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-(naphthalen-1-ylmethyl)-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-one;4-bromobenzaldehyde;1-(bromomethyl)naphthalene;tert-butyl (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride
PubChem CID161376952
Molecular FormulaC138H130Br10ClN5O11
Molecular Weight2869.07 g/mol
Exact Mass2857.13
IUPAC Name(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-(naphthalen-1-ylmethyl)-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-one;4-bromobenzaldehyde;1-(bromomethyl)naphthalene;tert-butyl (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride
SMILESBrCc1cccc2ccccc12.C=CC(=O)N1CCC2(CC1)/C(=C\c1ccc(Br)cc1)C(=O)/C2=C/c1ccc(Br)cc1.CC(C)(C)OC(=O)N1CCC2(CC1)/C(=C\c1ccc(Br)cc1)C(=O)/C2=C/c1ccc(Br)cc1.CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)C2.Cl.O=C1/C(=C/c2ccc(Br)cc2)C2(CCN(Cc3cccc4ccccc34)CC2)/C1=C\c1ccc(Br)cc1.O=C1/C(=C/c2ccc(Br)cc2)C2(CCNCC2)/C1=C\c1ccc(Br)cc1.O=Cc1ccc(Br)cc1
InChIInChI=1S/C33H27Br2NO.C27H27Br2NO3.C25H21Br2NO2.C22H19Br2NO.C13H21NO3.C11H9Br.C7H5BrO.ClH/c34-27-12-8-23(9-13-27)20-30-32(37)31(21-24-10-14-28(35)15-11-24)33(30)16-18-36(19-17-33)22-26-6-3-5-25-4-1-2-7-29(25)26;1-26(2,3)33-25(32)30-14-12-27(13-15-30)22(16-18-4-8-20(28)9-5-18)24(31)23(27)17-19-6-10-21(29)11-7-19;1-2-23(29)28-13-11-25(12-14-28)21(15-17-3-7-19(26)8-4-17)24(30)22(25)16-18-5-9-20(27)10-6-18;23-17-5-1-15(2-6-17)13-19-21(26)20(22(19)9-11-25-12-10-22)14-16-3-7-18(24)8-4-16;1-12(2,3)17-11(16)14-6-4-13(5-7-14)8-10(15)9-13;12-8-10-6-3-5-9-4-1-2-7-11(9)10;8-7-3-1-6(5-9)2-4-7;/h1-15,20-21H,16-19,22H2;4-11,16-17H,12-15H2,1-3H3;2-10,15-16H,1,11-14H2;1-8,13-14,25H,9-12H2;4-9H2,1-3H3;1-7H,8H2;1-5H;1H/b30-20-,31-21-;22-16-,23-17-;21-15-,22-16-;19-13-,20-14-;;;;
InChIKeyIKDCPWYIEQAPQK-QGBQXRANSA-N
XLogP36.45
TPSA197.08 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms165
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002869.07
LogP ≤ 536.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-(naphthalen-1-ylmethyl)-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-one;4-bromobenzaldehyde;1-(bromomethyl)naphthalene;tert-butyl (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-(naphthalen-1-ylmethyl)-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-one;4-bromobenzaldehyde;1-(bromomethyl)naphthalene;tert-butyl (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride?
The IUPAC name of (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-(naphthalen-1-ylmethyl)-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-one;4-bromobenzaldehyde;1-(bromomethyl)naphthalene;tert-butyl (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride (CID 161376952) is (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-(naphthalen-1-ylmethyl)-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-one;4-bromobenzaldehyde;1-(bromomethyl)naphthalene;tert-butyl (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride.
What is the SMILES notation for (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-(naphthalen-1-ylmethyl)-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-one;4-bromobenzaldehyde;1-(bromomethyl)naphthalene;tert-butyl (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride?
The canonical SMILES for (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-(naphthalen-1-ylmethyl)-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-one;4-bromobenzaldehyde;1-(bromomethyl)naphthalene;tert-butyl (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride is BrCc1cccc2ccccc12.C=CC(=O)N1CCC2(CC1)/C(=C\c1ccc(Br)cc1)C(=O)/C2=C/c1ccc(Br)cc1.CC(C)(C)OC(=O)N1CCC2(CC1)/C(=C\c1ccc(Br)cc1)C(=O)/C2=C/c1ccc(Br)cc1.CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)C2.Cl.O=C1/C(=C/c2ccc(Br)cc2)C2(CCN(Cc3cccc4ccccc34)CC2)/C1=C\c1ccc(Br)cc1.O=C1/C(=C/c2ccc(Br)cc2)C2(CCNCC2)/C1=C\c1ccc(Br)cc1.O=Cc1ccc(Br)cc1.
What is the InChIKey of (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-(naphthalen-1-ylmethyl)-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-one;4-bromobenzaldehyde;1-(bromomethyl)naphthalene;tert-butyl (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride?
The InChIKey is IKDCPWYIEQAPQK-QGBQXRANSA-N. The full InChI is InChI=1S/C33H27Br2NO.C27H27Br2NO3.C25H21Br2NO2.C22H19Br2NO.C13H21NO3.C11H9Br.C7H5BrO.ClH/c34-27-12-8-23(9-13-27)20-30-32(37)31(21-24-10-14-28(35)15-11-24)33(30)16-18-36(19-17-33)22-26-6-3-5-25-4-1-2-7-29(25)26;1-26(2,3)33-25(32)30-14-12-27(13-15-30)22(16-18-4-8-20(28)9-5-18)24(31)23(27)17-19-6-10-21(29)11-7-19;1-2-23(29)28-13-11-25(12-14-28)21(15-17-3-7-19(26)8-4-17)24(30)22(25)16-18-5-9-20(27)10-6-18;23-17-5-1-15(2-6-17)13-19-21(26)20(22(19)9-11-25-12-10-22)14-16-3-7-18(24)8-4-16;1-12(2,3)17-11(16)14-6-4-13(5-7-14)8-10(15)9-13;12-8-10-6-3-5-9-4-1-2-7-11(9)10;8-7-3-1-6(5-9)2-4-7;/h1-15,20-21H,16-19,22H2;4-11,16-17H,12-15H2,1-3H3;2-10,15-16H,1,11-14H2;1-8,13-14,25H,9-12H2;4-9H2,1-3H3;1-7H,8H2;1-5H;1H/b30-20-,31-21-;22-16-,23-17-;21-15-,22-16-;19-13-,20-14-;;;;.
What are the key properties of (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-(naphthalen-1-ylmethyl)-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-one;4-bromobenzaldehyde;1-(bromomethyl)naphthalene;tert-butyl (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride?
(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-(naphthalen-1-ylmethyl)-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-one;4-bromobenzaldehyde;1-(bromomethyl)naphthalene;tert-butyl (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride has a molecular weight of 2869.07 g/mol, XLogP of 36.45, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-(naphthalen-1-ylmethyl)-7-azaspiro[3.5]nonan-2-one;(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-one;4-bromobenzaldehyde;1-(bromomethyl)naphthalene;tert-butyl (1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride is sourced from PubChem (CID 161376952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).