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]piperidine-1-carboxylate;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;methane;hydrochloride

C90H114ClF3N14O10 — CID 160841428

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]piperidine-1-carboxylate;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;methane;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]piperidine-1-carboxylate;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;methane;hydrochloride (PubChem CID 160841428) has the molecular formula C90H114ClF3N14O10 and a molecular weight of 1644.44 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]piperidine-1-carboxylate;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;methane;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]piperidine-1-carboxylate;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;methane;hydrochloride
• PubChem CID: 160841428
• Molecular Formula: C90H114ClF3N14O10
• Molecular Weight: 1644.44 g/mol
• Exact Mass: 1642.85
• 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]piperidine-1-carboxylate;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;methane;hydrochloride
• SMILES: C.C.CC(C)(C)OC(=O)N1CCC(CCN2C(=O)C3Cc4c(n(Cc5ccc(F)cc5)c5ccccc45)CN3C2=O)CC1.CC(C)(C)OC(=O)N1CCN(CCN)CC1.Cl.O=C(O)[C@@H]1Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)CN1.O=C1C2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C(=O)N1CCN1CCNCC1
• InChI: InChI=1S/C32H37FN4O4.C26H28FN5O2.C19H17FN2O2.C11H23N3O2.2CH4.ClH/c1-32(2,3)41-31(40)34-15-12-21(13-16-34)14-17-35-29(38)27-18-25-24-6-4-5-7-26(24)36(28(25)20-37(27)30(35)39)19-22-8-10-23(33)11-9-22;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;;;/h4-11,21,27H,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*1H4;1H/t;;16-;;;;/m..0..../s1
• InChIKey: YSCJHLAYWWQBJW-KMGUALCASA-N
• XLogP: 13.10
• TPSA: 248.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1644.44
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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]piperidine-1-carboxylate;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;methane;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]piperidine-1-carboxylate;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;methane;hydrochloride (CID 160841428) 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]piperidine-1-carboxylate;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;methane;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]piperidine-1-carboxylate;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;methane;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]piperidine-1-carboxylate;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;methane;hydrochloride is C.C.CC(C)(C)OC(=O)N1CCC(CCN2C(=O)C3Cc4c(n(Cc5ccc(F)cc5)c5ccccc45)CN3C2=O)CC1.CC(C)(C)OC(=O)N1CCN(CCN)CC1.Cl.O=C(O)[C@@H]1Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)CN1.O=C1C2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C(=O)N1CCN1CCNCC1.

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]piperidine-1-carboxylate;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;methane;hydrochloride?

The InChIKey is YSCJHLAYWWQBJW-KMGUALCASA-N. The full InChI is InChI=1S/C32H37FN4O4.C26H28FN5O2.C19H17FN2O2.C11H23N3O2.2CH4.ClH/c1-32(2,3)41-31(40)34-15-12-21(13-16-34)14-17-35-29(38)27-18-25-24-6-4-5-7-26(24)36(28(25)20-37(27)30(35)39)19-22-8-10-23(33)11-9-22;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;;;/h4-11,21,27H,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*1H4;1H/t;;16-;;;;/m..0..../s1.

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]piperidine-1-carboxylate;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;methane;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]piperidine-1-carboxylate;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;methane;hydrochloride has a molecular weight of 1644.44 g/mol, XLogP of 13.10, 15 rotatable bonds, 4 hydrogen bond donors, and 17 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]piperidine-1-carboxylate;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;methane;hydrochloride is sourced from PubChem (CID 160841428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).