bis(6-(4-benzylpiperidine-1-carbonyl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one);ethyl 2-oxopiperidine-3-carboxylate;methyl 4-[(2Z)-2-(2-oxopiperidin-3-ylidene)hydrazinyl]benzoate;methyl 1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylate;1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylic acid

C94H100N14O16 — CID 172945897

IUPACbis(6-(4-benzylpiperidine-1-carbonyl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one);ethyl 2-oxopiperidine-3-carboxylate;methyl 4-[(2Z)-2-(2-oxopiperidin-3-ylidene)hydrazinyl]benzoate;methyl 1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylate;1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylic acid
SMILESCCOC(=O)C1CCCNC1=O.COC(=O)c1ccc(N/N=C2/CCCNC2=O)cc1.COC(=O)c1ccc2[nH]c3c(c2c1)CCNC3=O.O=C(O)c1ccc2[nH]c3c(c2c1)CCNC3=O.O=C1NCCc2c1[nH]c1ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc21.O=C1NCCc2c1[nH]c1ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc21
InChIInChI=1S/2C24H25N3O2.C13H15N3O3.C13H12N2O3.C12H10N2O3.C8H13NO3/c2*28-23-22-19(8-11-25-23)20-15-18(6-7-21(20)26-22)24(29)27-12-9-17(10-13-27)14-16-4-2-1-3-5-16;1-19-13(18)9-4-6-10(7-5-9)15-16-11-3-2-8-14-12(11)17;1-18-13(17)7-2-3-10-9(6-7)8-4-5-14-12(16)11(8)15-10;15-11-10-7(3-4-13-11)8-5-6(12(16)17)1-2-9(8)14-10;1-2-12-8(11)6-4-3-5-9-7(6)10/h2*1-7,15,17,26H,8-14H2,(H,25,28);4-7,15H,2-3,8H2,1H3,(H,14,17);2-3,6,15H,4-5H2,1H3,(H,14,16);1-2,5,14H,3-4H2,(H,13,15)(H,16,17);6H,2-5H2,1H3,(H,9,10)/b;;16-11-;;;
InChIKeyDCKFMHZWXVQXJP-FJMGIDORSA-N
MW1681.92 g/mol
LogP10.72
Rot. Bonds13

About bis(6-(4-benzylpiperidine-1-carbonyl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one);ethyl 2-oxopiperidine-3-carboxylate;methyl 4-[(2Z)-2-(2-oxopiperidin-3-ylidene)hydrazinyl]benzoate;methyl 1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylate;1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylic acid

bis(6-(4-benzylpiperidine-1-carbonyl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one);ethyl 2-oxopiperidine-3-carboxylate;methyl 4-[(2Z)-2-(2-oxopiperidin-3-ylidene)hydrazinyl]benzoate;methyl 1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylate;1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylic acid (PubChem CID 172945897) has the molecular formula C94H100N14O16 and a molecular weight of 1681.92 g/mol. Its IUPAC name is bis(6-(4-benzylpiperidine-1-carbonyl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one);ethyl 2-oxopiperidine-3-carboxylate;methyl 4-[(2Z)-2-(2-oxopiperidin-3-ylidene)hydrazinyl]benzoate;methyl 1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylate;1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylic acid.

Molecular Properties

Compound Namebis(6-(4-benzylpiperidine-1-carbonyl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one);ethyl 2-oxopiperidine-3-carboxylate;methyl 4-[(2Z)-2-(2-oxopiperidin-3-ylidene)hydrazinyl]benzoate;methyl 1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylate;1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylic acid
PubChem CID172945897
Molecular FormulaC94H100N14O16
Molecular Weight1681.92 g/mol
Exact Mass1680.74
IUPAC Namebis(6-(4-benzylpiperidine-1-carbonyl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one);ethyl 2-oxopiperidine-3-carboxylate;methyl 4-[(2Z)-2-(2-oxopiperidin-3-ylidene)hydrazinyl]benzoate;methyl 1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylate;1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylic acid
SMILESCCOC(=O)C1CCCNC1=O.COC(=O)c1ccc(N/N=C2/CCCNC2=O)cc1.COC(=O)c1ccc2[nH]c3c(c2c1)CCNC3=O.O=C(O)c1ccc2[nH]c3c(c2c1)CCNC3=O.O=C1NCCc2c1[nH]c1ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc21.O=C1NCCc2c1[nH]c1ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc21
InChIInChI=1S/2C24H25N3O2.C13H15N3O3.C13H12N2O3.C12H10N2O3.C8H13NO3/c2*28-23-22-19(8-11-25-23)20-15-18(6-7-21(20)26-22)24(29)27-12-9-17(10-13-27)14-16-4-2-1-3-5-16;1-19-13(18)9-4-6-10(7-5-9)15-16-11-3-2-8-14-12(11)17;1-18-13(17)7-2-3-10-9(6-7)8-4-5-14-12(16)11(8)15-10;15-11-10-7(3-4-13-11)8-5-6(12(16)17)1-2-9(8)14-10;1-2-12-8(11)6-4-3-5-9-7(6)10/h2*1-7,15,17,26H,8-14H2,(H,25,28);4-7,15H,2-3,8H2,1H3,(H,14,17);2-3,6,15H,4-5H2,1H3,(H,14,16);1-2,5,14H,3-4H2,(H,13,15)(H,16,17);6H,2-5H2,1H3,(H,9,10)/b;;16-11-;;;
InChIKeyDCKFMHZWXVQXJP-FJMGIDORSA-N
XLogP10.72
TPSA418.97 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001681.92
LogP ≤ 510.72
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis(6-(4-benzylpiperidine-1-carbonyl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one);ethyl 2-oxopiperidine-3-carboxylate;methyl 4-[(2Z)-2-(2-oxopiperidin-3-ylidene)hydrazinyl]benzoate;methyl 1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylate;1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(6-(4-benzylpiperidine-1-carbonyl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one);ethyl 2-oxopiperidine-3-carboxylate;methyl 4-[(2Z)-2-(2-oxopiperidin-3-ylidene)hydrazinyl]benzoate;methyl 1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylate;1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylic acid?
The IUPAC name of bis(6-(4-benzylpiperidine-1-carbonyl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one);ethyl 2-oxopiperidine-3-carboxylate;methyl 4-[(2Z)-2-(2-oxopiperidin-3-ylidene)hydrazinyl]benzoate;methyl 1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylate;1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylic acid (CID 172945897) is bis(6-(4-benzylpiperidine-1-carbonyl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one);ethyl 2-oxopiperidine-3-carboxylate;methyl 4-[(2Z)-2-(2-oxopiperidin-3-ylidene)hydrazinyl]benzoate;methyl 1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylate;1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylic acid.
What is the SMILES notation for bis(6-(4-benzylpiperidine-1-carbonyl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one);ethyl 2-oxopiperidine-3-carboxylate;methyl 4-[(2Z)-2-(2-oxopiperidin-3-ylidene)hydrazinyl]benzoate;methyl 1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylate;1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylic acid?
The canonical SMILES for bis(6-(4-benzylpiperidine-1-carbonyl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one);ethyl 2-oxopiperidine-3-carboxylate;methyl 4-[(2Z)-2-(2-oxopiperidin-3-ylidene)hydrazinyl]benzoate;methyl 1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylate;1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylic acid is CCOC(=O)C1CCCNC1=O.COC(=O)c1ccc(N/N=C2/CCCNC2=O)cc1.COC(=O)c1ccc2[nH]c3c(c2c1)CCNC3=O.O=C(O)c1ccc2[nH]c3c(c2c1)CCNC3=O.O=C1NCCc2c1[nH]c1ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc21.O=C1NCCc2c1[nH]c1ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc21.
What is the InChIKey of bis(6-(4-benzylpiperidine-1-carbonyl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one);ethyl 2-oxopiperidine-3-carboxylate;methyl 4-[(2Z)-2-(2-oxopiperidin-3-ylidene)hydrazinyl]benzoate;methyl 1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylate;1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylic acid?
The InChIKey is DCKFMHZWXVQXJP-FJMGIDORSA-N. The full InChI is InChI=1S/2C24H25N3O2.C13H15N3O3.C13H12N2O3.C12H10N2O3.C8H13NO3/c2*28-23-22-19(8-11-25-23)20-15-18(6-7-21(20)26-22)24(29)27-12-9-17(10-13-27)14-16-4-2-1-3-5-16;1-19-13(18)9-4-6-10(7-5-9)15-16-11-3-2-8-14-12(11)17;1-18-13(17)7-2-3-10-9(6-7)8-4-5-14-12(16)11(8)15-10;15-11-10-7(3-4-13-11)8-5-6(12(16)17)1-2-9(8)14-10;1-2-12-8(11)6-4-3-5-9-7(6)10/h2*1-7,15,17,26H,8-14H2,(H,25,28);4-7,15H,2-3,8H2,1H3,(H,14,17);2-3,6,15H,4-5H2,1H3,(H,14,16);1-2,5,14H,3-4H2,(H,13,15)(H,16,17);6H,2-5H2,1H3,(H,9,10)/b;;16-11-;;;.
What are the key properties of bis(6-(4-benzylpiperidine-1-carbonyl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one);ethyl 2-oxopiperidine-3-carboxylate;methyl 4-[(2Z)-2-(2-oxopiperidin-3-ylidene)hydrazinyl]benzoate;methyl 1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylate;1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylic acid?
bis(6-(4-benzylpiperidine-1-carbonyl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one);ethyl 2-oxopiperidine-3-carboxylate;methyl 4-[(2Z)-2-(2-oxopiperidin-3-ylidene)hydrazinyl]benzoate;methyl 1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylate;1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylic acid has a molecular weight of 1681.92 g/mol, XLogP of 10.72, 13 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-(4-benzylpiperidine-1-carbonyl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one);ethyl 2-oxopiperidine-3-carboxylate;methyl 4-[(2Z)-2-(2-oxopiperidin-3-ylidene)hydrazinyl]benzoate;methyl 1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylate;1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxylic acid is sourced from PubChem (CID 172945897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).