tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperazine-1-carboxylate;deuterium monohydride;8-[(4-fluorophenyl)methyl]-13-(2-piperazin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione;(3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride

C87H107ClF3N15O10 — CID 160999440

About tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperazine-1-carboxylate;deuterium monohydride;8-[(4-fluorophenyl)methyl]-13-(2-piperazin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione;(3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride

tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperazine-1-carboxylate;deuterium monohydride;8-[(4-fluorophenyl)methyl]-13-(2-piperazin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione;(3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride (PubChem CID 160999440) has the molecular formula C87H107ClF3N15O10 and a molecular weight of 1616.36 g/mol. Its IUPAC name is tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperazine-1-carboxylate;deuterium monohydride;8-[(4-fluorophenyl)methyl]-13-(2-piperazin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione;(3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperazine-1-carboxylate;deuterium monohydride;8-[(4-fluorophenyl)methyl]-13-(2-piperazin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione;(3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride
• PubChem CID: 160999440
• Molecular Formula: C87H107ClF3N15O10
• Molecular Weight: 1616.36 g/mol
• Exact Mass: 1614.80
• IUPAC Name: tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperazine-1-carboxylate;deuterium monohydride;8-[(4-fluorophenyl)methyl]-13-(2-piperazin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione;(3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCN(CCN)CC1.CC(C)(C)OC(=O)N1CCN(CCN2C(=O)C3Cc4c(n(Cc5ccc(F)cc5)c5ccccc45)CN3C2=O)CC1.Cl.O=C(O)[C@@H]1Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)CN1.O=C1C2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C(=O)N1CCN1CCNCC1.[H][2H]
• InChI: InChI=1S/C31H36FN5O4.C26H28FN5O2.C19H17FN2O2.C11H23N3O2.ClH.H2/c1-31(2,3)41-30(40)34-15-12-33(13-16-34)14-17-35-28(38)26-18-24-23-6-4-5-7-25(23)36(27(24)20-37(26)29(35)39)19-21-8-10-22(32)11-9-21;27-19-7-5-18(6-8-19)16-31-22-4-2-1-3-20(22)21-15-23-25(33)30(26(34)32(23)17-24(21)31)14-13-29-11-9-28-10-12-29;20-13-7-5-12(6-8-13)11-22-17-4-2-1-3-14(17)15-9-16(19(23)24)21-10-18(15)22;1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14;;/h4-11,26H,12-20H2,1-3H3;1-8,23,28H,9-17H2;1-8,16,21H,9-11H2,(H,23,24);4-9,12H2,1-3H3;2*1H/t;;16-;;;/m..0.../s1/i;;;;;1+1
• InChIKey: LXRQRHAAKYSXNJ-DMYOTMHGSA-N
• XLogP: 10.59
• TPSA: 252.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1616.36
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperazine-1-carboxylate;deuterium monohydride;8-[(4-fluorophenyl)methyl]-13-(2-piperazin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione;(3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride?

The IUPAC name of tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperazine-1-carboxylate;deuterium monohydride;8-[(4-fluorophenyl)methyl]-13-(2-piperazin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione;(3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride (CID 160999440) is tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperazine-1-carboxylate;deuterium monohydride;8-[(4-fluorophenyl)methyl]-13-(2-piperazin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione;(3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride.

What is the SMILES notation for tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperazine-1-carboxylate;deuterium monohydride;8-[(4-fluorophenyl)methyl]-13-(2-piperazin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione;(3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride?

The canonical SMILES for tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperazine-1-carboxylate;deuterium monohydride;8-[(4-fluorophenyl)methyl]-13-(2-piperazin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione;(3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride is CC(C)(C)OC(=O)N1CCN(CCN)CC1.CC(C)(C)OC(=O)N1CCN(CCN2C(=O)C3Cc4c(n(Cc5ccc(F)cc5)c5ccccc45)CN3C2=O)CC1.Cl.O=C(O)[C@@H]1Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)CN1.O=C1C2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C(=O)N1CCN1CCNCC1.[H][2H].

What is the InChIKey of tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperazine-1-carboxylate;deuterium monohydride;8-[(4-fluorophenyl)methyl]-13-(2-piperazin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione;(3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride?

The InChIKey is LXRQRHAAKYSXNJ-DMYOTMHGSA-N. The full InChI is InChI=1S/C31H36FN5O4.C26H28FN5O2.C19H17FN2O2.C11H23N3O2.ClH.H2/c1-31(2,3)41-30(40)34-15-12-33(13-16-34)14-17-35-28(38)26-18-24-23-6-4-5-7-25(23)36(27(24)20-37(26)29(35)39)19-21-8-10-22(32)11-9-21;27-19-7-5-18(6-8-19)16-31-22-4-2-1-3-20(22)21-15-23-25(33)30(26(34)32(23)17-24(21)31)14-13-29-11-9-28-10-12-29;20-13-7-5-12(6-8-13)11-22-17-4-2-1-3-14(17)15-9-16(19(23)24)21-10-18(15)22;1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14;;/h4-11,26H,12-20H2,1-3H3;1-8,23,28H,9-17H2;1-8,16,21H,9-11H2,(H,23,24);4-9,12H2,1-3H3;2*1H/t;;16-;;;/m..0.../s1/i;;;;;1+1.

What are the key properties of tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperazine-1-carboxylate;deuterium monohydride;8-[(4-fluorophenyl)methyl]-13-(2-piperazin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione;(3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride?

tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperazine-1-carboxylate;deuterium monohydride;8-[(4-fluorophenyl)methyl]-13-(2-piperazin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione;(3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride has a molecular weight of 1616.36 g/mol, XLogP of 10.59, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperazine-1-carboxylate;deuterium monohydride;8-[(4-fluorophenyl)methyl]-13-(2-piperazin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione;(3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 160999440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).