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

C116H158N10O16 — CID 158838785

IUPAC2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(2-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[2-(4-cyanobenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(2-phenacyl-2-azaspiro[5.5]undec-10-en-9-ylidene)acetate;2-phenacyl-2-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-3-carbaldehyde;piperidin-3-ylmethanol
SMILESCCOC(=O)/C=C1/C=CC2(CCCN(CC(=O)c3ccccc3)C2)CC1.CCOC(=O)CC1CCC2(CCCN(C(=O)c3ccc(C#N)cc3)C2)CC1.CCOC(=O)CC1CCC2(CCCNC2)CC1.O=C1C=CC2(CCCN(CC(=O)c3ccccc3)C2)CC1.O=CC1CCCN(CC(=O)c2ccccc2)C1.OCC1CCCNC1.[H]/N=C(\N)c1ccc(C(=O)N2CCCC3(CCC(CC(=O)O)CC3)C2)cc1
InChIInChI=1S/C22H28N2O3.C22H27NO3.C20H27N3O3.C18H21NO2.C14H25NO2.C14H17NO2.C6H13NO/c1-2-27-20(25)14-17-8-11-22(12-9-17)10-3-13-24(16-22)21(26)19-6-4-18(15-23)5-7-19;1-2-26-21(25)15-18-9-12-22(13-10-18)11-6-14-23(17-22)16-20(24)19-7-4-3-5-8-19;21-18(22)15-2-4-16(5-3-15)19(26)23-11-1-8-20(13-23)9-6-14(7-10-20)12-17(24)25;20-16-7-10-18(11-8-16)9-4-12-19(14-18)13-17(21)15-5-2-1-3-6-15;1-2-17-13(16)10-12-4-7-14(8-5-12)6-3-9-15-11-14;16-11-12-5-4-8-15(9-12)10-14(17)13-6-2-1-3-7-13;8-5-6-2-1-3-7-4-6/h4-7,17H,2-3,8-14,16H2,1H3;3-5,7-9,12,15H,2,6,10-11,13-14,16-17H2,1H3;2-5,14H,1,6-13H2,(H3,21,22)(H,24,25);1-3,5-7,10H,4,8-9,11-14H2;12,15H,2-11H2,1H3;1-3,6-7,11-12H,4-5,8-10H2;6-8H,1-5H2/b;18-15-;;;;;
InChIKeyIXYWMEXKTLFVQK-DBHZBPRNSA-N
MW1948.59 g/mol
LogP17.70
Rot. Bonds24

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

2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(2-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[2-(4-cyanobenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(2-phenacyl-2-azaspiro[5.5]undec-10-en-9-ylidene)acetate;2-phenacyl-2-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-3-carbaldehyde;piperidin-3-ylmethanol (PubChem CID 158838785) has the molecular formula C116H158N10O16 and a molecular weight of 1948.59 g/mol. Its IUPAC name is 2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(2-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[2-(4-cyanobenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(2-phenacyl-2-azaspiro[5.5]undec-10-en-9-ylidene)acetate;2-phenacyl-2-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-3-carbaldehyde;piperidin-3-ylmethanol.

Molecular Properties

Compound Name2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(2-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[2-(4-cyanobenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(2-phenacyl-2-azaspiro[5.5]undec-10-en-9-ylidene)acetate;2-phenacyl-2-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-3-carbaldehyde;piperidin-3-ylmethanol
PubChem CID158838785
Molecular FormulaC116H158N10O16
Molecular Weight1948.59 g/mol
Exact Mass1947.19
IUPAC Name2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(2-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[2-(4-cyanobenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(2-phenacyl-2-azaspiro[5.5]undec-10-en-9-ylidene)acetate;2-phenacyl-2-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-3-carbaldehyde;piperidin-3-ylmethanol
SMILESCCOC(=O)/C=C1/C=CC2(CCCN(CC(=O)c3ccccc3)C2)CC1.CCOC(=O)CC1CCC2(CCCN(C(=O)c3ccc(C#N)cc3)C2)CC1.CCOC(=O)CC1CCC2(CCCNC2)CC1.O=C1C=CC2(CCCN(CC(=O)c3ccccc3)C2)CC1.O=CC1CCCN(CC(=O)c2ccccc2)C1.OCC1CCCNC1.[H]/N=C(\N)c1ccc(C(=O)N2CCCC3(CCC(CC(=O)O)CC3)C2)cc1
InChIInChI=1S/C22H28N2O3.C22H27NO3.C20H27N3O3.C18H21NO2.C14H25NO2.C14H17NO2.C6H13NO/c1-2-27-20(25)14-17-8-11-22(12-9-17)10-3-13-24(16-22)21(26)19-6-4-18(15-23)5-7-19;1-2-26-21(25)15-18-9-12-22(13-10-18)11-6-14-23(17-22)16-20(24)19-7-4-3-5-8-19;21-18(22)15-2-4-16(5-3-15)19(26)23-11-1-8-20(13-23)9-6-14(7-10-20)12-17(24)25;20-16-7-10-18(11-8-16)9-4-12-19(14-18)13-17(21)15-5-2-1-3-6-15;1-2-17-13(16)10-12-4-7-14(8-5-12)6-3-9-15-11-14;16-11-12-5-4-8-15(9-12)10-14(17)13-6-2-1-3-7-13;8-5-6-2-1-3-7-4-6/h4-7,17H,2-3,8-14,16H2,1H3;3-5,7-9,12,15H,2,6,10-11,13-14,16-17H2,1H3;2-5,14H,1,6-13H2,(H3,21,22)(H,24,25);1-3,5-7,10H,4,8-9,11-14H2;12,15H,2-11H2,1H3;1-3,6-7,11-12H,4-5,8-10H2;6-8H,1-5H2/b;18-15-;;;;;
InChIKeyIXYWMEXKTLFVQK-DBHZBPRNSA-N
XLogP17.70
TPSA369.84 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001948.59
LogP ≤ 517.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(2-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[2-(4-cyanobenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(2-phenacyl-2-azaspiro[5.5]undec-10-en-9-ylidene)acetate;2-phenacyl-2-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-3-carbaldehyde;piperidin-3-ylmethanol?
The IUPAC name of 2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(2-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[2-(4-cyanobenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(2-phenacyl-2-azaspiro[5.5]undec-10-en-9-ylidene)acetate;2-phenacyl-2-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-3-carbaldehyde;piperidin-3-ylmethanol (CID 158838785) is 2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(2-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[2-(4-cyanobenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(2-phenacyl-2-azaspiro[5.5]undec-10-en-9-ylidene)acetate;2-phenacyl-2-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-3-carbaldehyde;piperidin-3-ylmethanol.
What is the SMILES notation for 2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(2-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[2-(4-cyanobenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(2-phenacyl-2-azaspiro[5.5]undec-10-en-9-ylidene)acetate;2-phenacyl-2-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-3-carbaldehyde;piperidin-3-ylmethanol?
The canonical SMILES for 2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(2-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[2-(4-cyanobenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(2-phenacyl-2-azaspiro[5.5]undec-10-en-9-ylidene)acetate;2-phenacyl-2-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-3-carbaldehyde;piperidin-3-ylmethanol is CCOC(=O)/C=C1/C=CC2(CCCN(CC(=O)c3ccccc3)C2)CC1.CCOC(=O)CC1CCC2(CCCN(C(=O)c3ccc(C#N)cc3)C2)CC1.CCOC(=O)CC1CCC2(CCCNC2)CC1.O=C1C=CC2(CCCN(CC(=O)c3ccccc3)C2)CC1.O=CC1CCCN(CC(=O)c2ccccc2)C1.OCC1CCCNC1.[H]/N=C(\N)c1ccc(C(=O)N2CCCC3(CCC(CC(=O)O)CC3)C2)cc1.
What is the InChIKey of 2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(2-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[2-(4-cyanobenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(2-phenacyl-2-azaspiro[5.5]undec-10-en-9-ylidene)acetate;2-phenacyl-2-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-3-carbaldehyde;piperidin-3-ylmethanol?
The InChIKey is IXYWMEXKTLFVQK-DBHZBPRNSA-N. The full InChI is InChI=1S/C22H28N2O3.C22H27NO3.C20H27N3O3.C18H21NO2.C14H25NO2.C14H17NO2.C6H13NO/c1-2-27-20(25)14-17-8-11-22(12-9-17)10-3-13-24(16-22)21(26)19-6-4-18(15-23)5-7-19;1-2-26-21(25)15-18-9-12-22(13-10-18)11-6-14-23(17-22)16-20(24)19-7-4-3-5-8-19;21-18(22)15-2-4-16(5-3-15)19(26)23-11-1-8-20(13-23)9-6-14(7-10-20)12-17(24)25;20-16-7-10-18(11-8-16)9-4-12-19(14-18)13-17(21)15-5-2-1-3-6-15;1-2-17-13(16)10-12-4-7-14(8-5-12)6-3-9-15-11-14;16-11-12-5-4-8-15(9-12)10-14(17)13-6-2-1-3-7-13;8-5-6-2-1-3-7-4-6/h4-7,17H,2-3,8-14,16H2,1H3;3-5,7-9,12,15H,2,6,10-11,13-14,16-17H2,1H3;2-5,14H,1,6-13H2,(H3,21,22)(H,24,25);1-3,5-7,10H,4,8-9,11-14H2;12,15H,2-11H2,1H3;1-3,6-7,11-12H,4-5,8-10H2;6-8H,1-5H2/b;18-15-;;;;;.
What are the key properties of 2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(2-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[2-(4-cyanobenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(2-phenacyl-2-azaspiro[5.5]undec-10-en-9-ylidene)acetate;2-phenacyl-2-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-3-carbaldehyde;piperidin-3-ylmethanol?
2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(2-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[2-(4-cyanobenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(2-phenacyl-2-azaspiro[5.5]undec-10-en-9-ylidene)acetate;2-phenacyl-2-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-3-carbaldehyde;piperidin-3-ylmethanol has a molecular weight of 1948.59 g/mol, XLogP of 17.70, 24 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-carbamimidoylbenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetic acid;ethyl 2-(2-azaspiro[5.5]undecan-9-yl)acetate;ethyl 2-[2-(4-cyanobenzoyl)-2-azaspiro[5.5]undecan-9-yl]acetate;ethyl (2E)-2-(2-phenacyl-2-azaspiro[5.5]undec-10-en-9-ylidene)acetate;2-phenacyl-2-azaspiro[5.5]undec-10-en-9-one;1-phenacylpiperidine-3-carbaldehyde;piperidin-3-ylmethanol is sourced from PubChem (CID 158838785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).