3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-cyanobenzoyl chloride;ethyl 3-(3-azaspiro[5.5]undecan-9-yl)propanoate;ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl 3-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl (3E)-3-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)propanoate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one

C131H173ClN12O17 — CID 159594377

IUPAC3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-cyanobenzoyl chloride;ethyl 3-(3-azaspiro[5.5]undecan-9-yl)propanoate;ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl 3-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl (3E)-3-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)propanoate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one
SMILESCCOC(=O)C/C=C1/C=CC2(CC1)CCN(CC(=O)c1ccccc1)CC2.CCOC(=O)CCC1CCC2(CC1)CCN(C(=O)c1ccc(C#N)cc1)CC2.CCOC(=O)CCC1CCC2(CCNCC2)CC1.N#Cc1ccc(C(=O)Cl)cc1.O=C1C=CC2(CC1)CCN(CC(=O)c1ccccc1)CC2.[H]/N=C(\N)c1ccc(C(=O)N2CCC3(CCC(CCC(=O)O)CC3)CC2)cc1.[H]/N=C(\N)c1ccc(C(=O)N2CCC3(CCC(CCC(=O)OCC)CC3)CC2)cc1
InChIInChI=1S/C23H33N3O3.C23H30N2O3.C23H29NO3.C21H29N3O3.C18H21NO2.C15H27NO2.C8H4ClNO/c1-2-29-20(27)8-3-17-9-11-23(12-10-17)13-15-26(16-14-23)22(28)19-6-4-18(5-7-19)21(24)25;1-2-28-21(26)8-5-18-9-11-23(12-10-18)13-15-25(16-14-23)22(27)20-6-3-19(17-24)4-7-20;1-2-27-22(26)9-8-19-10-12-23(13-11-19)14-16-24(17-15-23)18-21(25)20-6-4-3-5-7-20;22-19(23)16-2-4-17(5-3-16)20(27)24-13-11-21(12-14-24)9-7-15(8-10-21)1-6-18(25)26;20-16-6-8-18(9-7-16)10-12-19(13-11-18)14-17(21)15-4-2-1-3-5-15;1-2-18-14(17)4-3-13-5-7-15(8-6-13)9-11-16-12-10-15;9-8(11)7-3-1-6(5-10)2-4-7/h4-7,17H,2-3,8-16H2,1H3,(H3,24,25);3-4,6-7,18H,2,5,8-16H2,1H3;3-8,10,12H,2,9,11,13-18H2,1H3;2-5,15H,1,6-14H2,(H3,22,23)(H,25,26);1-6,8H,7,9-14H2;13,16H,2-12H2,1H3;1-4H/b;;19-8-;;;;
InChIKeyMKQKVFFWKHFJNH-KONPCKOMSA-N
MW2223.34 g/mol
LogP23.17
Rot. Bonds30

About 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-cyanobenzoyl chloride;ethyl 3-(3-azaspiro[5.5]undecan-9-yl)propanoate;ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl 3-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl (3E)-3-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)propanoate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one

3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-cyanobenzoyl chloride;ethyl 3-(3-azaspiro[5.5]undecan-9-yl)propanoate;ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl 3-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl (3E)-3-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)propanoate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one (PubChem CID 159594377) has the molecular formula C131H173ClN12O17 and a molecular weight of 2223.34 g/mol. Its IUPAC name is 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-cyanobenzoyl chloride;ethyl 3-(3-azaspiro[5.5]undecan-9-yl)propanoate;ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl 3-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl (3E)-3-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)propanoate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one.

Molecular Properties

Compound Name3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-cyanobenzoyl chloride;ethyl 3-(3-azaspiro[5.5]undecan-9-yl)propanoate;ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl 3-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl (3E)-3-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)propanoate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one
PubChem CID159594377
Molecular FormulaC131H173ClN12O17
Molecular Weight2223.34 g/mol
Exact Mass2221.27
IUPAC Name3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-cyanobenzoyl chloride;ethyl 3-(3-azaspiro[5.5]undecan-9-yl)propanoate;ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl 3-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl (3E)-3-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)propanoate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one
SMILESCCOC(=O)C/C=C1/C=CC2(CC1)CCN(CC(=O)c1ccccc1)CC2.CCOC(=O)CCC1CCC2(CC1)CCN(C(=O)c1ccc(C#N)cc1)CC2.CCOC(=O)CCC1CCC2(CCNCC2)CC1.N#Cc1ccc(C(=O)Cl)cc1.O=C1C=CC2(CC1)CCN(CC(=O)c1ccccc1)CC2.[H]/N=C(\N)c1ccc(C(=O)N2CCC3(CCC(CCC(=O)O)CC3)CC2)cc1.[H]/N=C(\N)c1ccc(C(=O)N2CCC3(CCC(CCC(=O)OCC)CC3)CC2)cc1
InChIInChI=1S/C23H33N3O3.C23H30N2O3.C23H29NO3.C21H29N3O3.C18H21NO2.C15H27NO2.C8H4ClNO/c1-2-29-20(27)8-3-17-9-11-23(12-10-17)13-15-26(16-14-23)22(28)19-6-4-18(5-7-19)21(24)25;1-2-28-21(26)8-5-18-9-11-23(12-10-18)13-15-25(16-14-23)22(27)20-6-3-19(17-24)4-7-20;1-2-27-22(26)9-8-19-10-12-23(13-11-19)14-16-24(17-15-23)18-21(25)20-6-4-3-5-7-20;22-19(23)16-2-4-17(5-3-16)20(27)24-13-11-21(12-14-24)9-7-15(8-10-21)1-6-18(25)26;20-16-6-8-18(9-7-16)10-12-19(13-11-18)14-17(21)15-4-2-1-3-5-15;1-2-18-14(17)4-3-13-5-7-15(8-6-13)9-11-16-12-10-15;9-8(11)7-3-1-6(5-10)2-4-7/h4-7,17H,2-3,8-16H2,1H3,(H3,24,25);3-4,6-7,18H,2,5,8-16H2,1H3;3-8,10,12H,2,9,11,13-18H2,1H3;2-5,15H,1,6-14H2,(H3,22,23)(H,25,26);1-6,8H,7,9-14H2;13,16H,2-12H2,1H3;1-4H/b;;19-8-;;;;
InChIKeyMKQKVFFWKHFJNH-KONPCKOMSA-N
XLogP23.17
TPSA437.54 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds30
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002223.34
LogP ≤ 523.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-cyanobenzoyl chloride;ethyl 3-(3-azaspiro[5.5]undecan-9-yl)propanoate;ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl 3-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl (3E)-3-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)propanoate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-cyanobenzoyl chloride;ethyl 3-(3-azaspiro[5.5]undecan-9-yl)propanoate;ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl 3-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl (3E)-3-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)propanoate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one?
The IUPAC name of 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-cyanobenzoyl chloride;ethyl 3-(3-azaspiro[5.5]undecan-9-yl)propanoate;ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl 3-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl (3E)-3-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)propanoate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one (CID 159594377) is 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-cyanobenzoyl chloride;ethyl 3-(3-azaspiro[5.5]undecan-9-yl)propanoate;ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl 3-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl (3E)-3-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)propanoate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one.
What is the SMILES notation for 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-cyanobenzoyl chloride;ethyl 3-(3-azaspiro[5.5]undecan-9-yl)propanoate;ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl 3-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl (3E)-3-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)propanoate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one?
The canonical SMILES for 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-cyanobenzoyl chloride;ethyl 3-(3-azaspiro[5.5]undecan-9-yl)propanoate;ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl 3-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl (3E)-3-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)propanoate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one is CCOC(=O)C/C=C1/C=CC2(CC1)CCN(CC(=O)c1ccccc1)CC2.CCOC(=O)CCC1CCC2(CC1)CCN(C(=O)c1ccc(C#N)cc1)CC2.CCOC(=O)CCC1CCC2(CCNCC2)CC1.N#Cc1ccc(C(=O)Cl)cc1.O=C1C=CC2(CC1)CCN(CC(=O)c1ccccc1)CC2.[H]/N=C(\N)c1ccc(C(=O)N2CCC3(CCC(CCC(=O)O)CC3)CC2)cc1.[H]/N=C(\N)c1ccc(C(=O)N2CCC3(CCC(CCC(=O)OCC)CC3)CC2)cc1.
What is the InChIKey of 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-cyanobenzoyl chloride;ethyl 3-(3-azaspiro[5.5]undecan-9-yl)propanoate;ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl 3-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl (3E)-3-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)propanoate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one?
The InChIKey is MKQKVFFWKHFJNH-KONPCKOMSA-N. The full InChI is InChI=1S/C23H33N3O3.C23H30N2O3.C23H29NO3.C21H29N3O3.C18H21NO2.C15H27NO2.C8H4ClNO/c1-2-29-20(27)8-3-17-9-11-23(12-10-17)13-15-26(16-14-23)22(28)19-6-4-18(5-7-19)21(24)25;1-2-28-21(26)8-5-18-9-11-23(12-10-18)13-15-25(16-14-23)22(27)20-6-3-19(17-24)4-7-20;1-2-27-22(26)9-8-19-10-12-23(13-11-19)14-16-24(17-15-23)18-21(25)20-6-4-3-5-7-20;22-19(23)16-2-4-17(5-3-16)20(27)24-13-11-21(12-14-24)9-7-15(8-10-21)1-6-18(25)26;20-16-6-8-18(9-7-16)10-12-19(13-11-18)14-17(21)15-4-2-1-3-5-15;1-2-18-14(17)4-3-13-5-7-15(8-6-13)9-11-16-12-10-15;9-8(11)7-3-1-6(5-10)2-4-7/h4-7,17H,2-3,8-16H2,1H3,(H3,24,25);3-4,6-7,18H,2,5,8-16H2,1H3;3-8,10,12H,2,9,11,13-18H2,1H3;2-5,15H,1,6-14H2,(H3,22,23)(H,25,26);1-6,8H,7,9-14H2;13,16H,2-12H2,1H3;1-4H/b;;19-8-;;;;.
What are the key properties of 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-cyanobenzoyl chloride;ethyl 3-(3-azaspiro[5.5]undecan-9-yl)propanoate;ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl 3-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl (3E)-3-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)propanoate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one?
3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-cyanobenzoyl chloride;ethyl 3-(3-azaspiro[5.5]undecan-9-yl)propanoate;ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl 3-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl (3E)-3-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)propanoate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one has a molecular weight of 2223.34 g/mol, XLogP of 23.17, 30 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoic acid;4-cyanobenzoyl chloride;ethyl 3-(3-azaspiro[5.5]undecan-9-yl)propanoate;ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl 3-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate;ethyl (3E)-3-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)propanoate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one is sourced from PubChem (CID 159594377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).