2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(3-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl 2-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)acetate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-4-carbaldehyde

C132H176N12O18 — CID 159240497

IUPAC2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(3-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl 2-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)acetate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-4-carbaldehyde
SMILESCCOC(=O)/C=C1/C=CC2(CC1)CCN(CC(=O)c1ccccc1)CC2.CCOC(=O)CC1CCC2(CC1)CCN(C(=O)c1ccc(C#N)cc1)CC2.CCOC(=O)CC1CCC2(CCNCC2)CC1.O=C1C=CC2(CC1)CCN(CC(=O)c1ccccc1)CC2.O=CC1CCN(CC(=O)c2ccccc2)CC1.[H]/N=C(\N)c1ccc(C(=O)N2CCC3(CCC(CC(=O)O)CC3)CC2)cc1.[H]/N=C(\N)c1ccc(C(=O)N2CCC3(CCC(CC(=O)OCC)CC3)CC2)cc1
InChIInChI=1S/C22H31N3O3.C22H28N2O3.C22H27NO3.C20H27N3O3.C18H21NO2.C14H25NO2.C14H17NO2/c1-2-28-19(26)15-16-7-9-22(10-8-16)11-13-25(14-12-22)21(27)18-5-3-17(4-6-18)20(23)24;1-2-27-20(25)15-17-7-9-22(10-8-17)11-13-24(14-12-22)21(26)19-5-3-18(16-23)4-6-19;1-2-26-21(25)16-18-8-10-22(11-9-18)12-14-23(15-13-22)17-20(24)19-6-4-3-5-7-19;21-18(22)15-1-3-16(4-2-15)19(26)23-11-9-20(10-12-23)7-5-14(6-8-20)13-17(24)25;20-16-6-8-18(9-7-16)10-12-19(13-11-18)14-17(21)15-4-2-1-3-5-15;1-2-17-13(16)11-12-3-5-14(6-4-12)7-9-15-10-8-14;16-11-12-6-8-15(9-7-12)10-14(17)13-4-2-1-3-5-13/h3-6,16H,2,7-15H2,1H3,(H3,23,24);3-6,17H,2,7-15H2,1H3;3-8,10,16H,2,9,11-15,17H2,1H3;1-4,14H,5-13H2,(H3,21,22)(H,24,25);1-6,8H,7,9-14H2;12,15H,2-11H2,1H3;1-5,11-12H,6-10H2/b;;18-16-;;;;
InChIKeyKUAKKLIHUDWHFK-GIIJYBRLSA-N
MW2218.93 g/mol
LogP21.06
Rot. Bonds28

About 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(3-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl 2-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)acetate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-4-carbaldehyde

2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(3-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl 2-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)acetate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-4-carbaldehyde (PubChem CID 159240497) has the molecular formula C132H176N12O18 and a molecular weight of 2218.93 g/mol. Its IUPAC name is 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(3-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl 2-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)acetate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-4-carbaldehyde.

Molecular Properties

Compound Name2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(3-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl 2-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)acetate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-4-carbaldehyde
PubChem CID159240497
Molecular FormulaC132H176N12O18
Molecular Weight2218.93 g/mol
Exact Mass2217.32
IUPAC Name2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(3-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl 2-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)acetate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-4-carbaldehyde
SMILESCCOC(=O)/C=C1/C=CC2(CC1)CCN(CC(=O)c1ccccc1)CC2.CCOC(=O)CC1CCC2(CC1)CCN(C(=O)c1ccc(C#N)cc1)CC2.CCOC(=O)CC1CCC2(CCNCC2)CC1.O=C1C=CC2(CC1)CCN(CC(=O)c1ccccc1)CC2.O=CC1CCN(CC(=O)c2ccccc2)CC1.[H]/N=C(\N)c1ccc(C(=O)N2CCC3(CCC(CC(=O)O)CC3)CC2)cc1.[H]/N=C(\N)c1ccc(C(=O)N2CCC3(CCC(CC(=O)OCC)CC3)CC2)cc1
InChIInChI=1S/C22H31N3O3.C22H28N2O3.C22H27NO3.C20H27N3O3.C18H21NO2.C14H25NO2.C14H17NO2/c1-2-28-19(26)15-16-7-9-22(10-8-16)11-13-25(14-12-22)21(27)18-5-3-17(4-6-18)20(23)24;1-2-27-20(25)15-17-7-9-22(10-8-17)11-13-24(14-12-22)21(26)19-5-3-18(16-23)4-6-19;1-2-26-21(25)16-18-8-10-22(11-9-18)12-14-23(15-13-22)17-20(24)19-6-4-3-5-7-19;21-18(22)15-1-3-16(4-2-15)19(26)23-11-9-20(10-12-23)7-5-14(6-8-20)13-17(24)25;20-16-6-8-18(9-7-16)10-12-19(13-11-18)14-17(21)15-4-2-1-3-5-15;1-2-17-13(16)11-12-3-5-14(6-4-12)7-9-15-10-8-14;16-11-12-6-8-15(9-7-12)10-14(17)13-4-2-1-3-5-13/h3-6,16H,2,7-15H2,1H3,(H3,23,24);3-6,17H,2,7-15H2,1H3;3-8,10,16H,2,9,11-15,17H2,1H3;1-4,14H,5-13H2,(H3,21,22)(H,24,25);1-6,8H,7,9-14H2;12,15H,2-11H2,1H3;1-5,11-12H,6-10H2/b;;18-16-;;;;
InChIKeyKUAKKLIHUDWHFK-GIIJYBRLSA-N
XLogP21.06
TPSA434.06 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002218.93
LogP ≤ 521.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(3-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl 2-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)acetate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-4-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(3-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl 2-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)acetate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-4-carbaldehyde?
The IUPAC name of 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(3-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl 2-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)acetate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-4-carbaldehyde (CID 159240497) is 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(3-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl 2-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)acetate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-4-carbaldehyde.
What is the SMILES notation for 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(3-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl 2-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)acetate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-4-carbaldehyde?
The canonical SMILES for 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(3-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl 2-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)acetate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-4-carbaldehyde is CCOC(=O)/C=C1/C=CC2(CC1)CCN(CC(=O)c1ccccc1)CC2.CCOC(=O)CC1CCC2(CC1)CCN(C(=O)c1ccc(C#N)cc1)CC2.CCOC(=O)CC1CCC2(CCNCC2)CC1.O=C1C=CC2(CC1)CCN(CC(=O)c1ccccc1)CC2.O=CC1CCN(CC(=O)c2ccccc2)CC1.[H]/N=C(\N)c1ccc(C(=O)N2CCC3(CCC(CC(=O)O)CC3)CC2)cc1.[H]/N=C(\N)c1ccc(C(=O)N2CCC3(CCC(CC(=O)OCC)CC3)CC2)cc1.
What is the InChIKey of 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(3-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl 2-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)acetate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-4-carbaldehyde?
The InChIKey is KUAKKLIHUDWHFK-GIIJYBRLSA-N. The full InChI is InChI=1S/C22H31N3O3.C22H28N2O3.C22H27NO3.C20H27N3O3.C18H21NO2.C14H25NO2.C14H17NO2/c1-2-28-19(26)15-16-7-9-22(10-8-16)11-13-25(14-12-22)21(27)18-5-3-17(4-6-18)20(23)24;1-2-27-20(25)15-17-7-9-22(10-8-17)11-13-24(14-12-22)21(26)19-5-3-18(16-23)4-6-19;1-2-26-21(25)16-18-8-10-22(11-9-18)12-14-23(15-13-22)17-20(24)19-6-4-3-5-7-19;21-18(22)15-1-3-16(4-2-15)19(26)23-11-9-20(10-12-23)7-5-14(6-8-20)13-17(24)25;20-16-6-8-18(9-7-16)10-12-19(13-11-18)14-17(21)15-4-2-1-3-5-15;1-2-17-13(16)11-12-3-5-14(6-4-12)7-9-15-10-8-14;16-11-12-6-8-15(9-7-12)10-14(17)13-4-2-1-3-5-13/h3-6,16H,2,7-15H2,1H3,(H3,23,24);3-6,17H,2,7-15H2,1H3;3-8,10,16H,2,9,11-15,17H2,1H3;1-4,14H,5-13H2,(H3,21,22)(H,24,25);1-6,8H,7,9-14H2;12,15H,2-11H2,1H3;1-5,11-12H,6-10H2/b;;18-16-;;;;.
What are the key properties of 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(3-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl 2-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)acetate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-4-carbaldehyde?
2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(3-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl 2-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)acetate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-4-carbaldehyde has a molecular weight of 2218.93 g/mol, XLogP of 21.06, 28 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(3-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl 2-[3-(4-cyanobenzoyl)-3-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(3-phenacyl-3-azaspiro[5.5]undec-10-en-9-ylidene)acetate;3-phenacyl-3-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-4-carbaldehyde is sourced from PubChem (CID 159240497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).