4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperidine-1-carboxylate;3-(3H-pyrrol-3-ylmethyl)piperidine

C69H85Br2Cl2N9O7 — CID 159891987

About 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperidine-1-carboxylate;3-(3H-pyrrol-3-ylmethyl)piperidine

4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperidine-1-carboxylate;3-(3H-pyrrol-3-ylmethyl)piperidine (PubChem CID 159891987) has the molecular formula C69H85Br2Cl2N9O7 and a molecular weight of 1383.21 g/mol. Its IUPAC name is 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperidine-1-carboxylate;3-(3H-pyrrol-3-ylmethyl)piperidine.

Molecular Properties

• Compound Name: 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperidine-1-carboxylate;3-(3H-pyrrol-3-ylmethyl)piperidine
• PubChem CID: 159891987
• Molecular Formula: C69H85Br2Cl2N9O7
• Molecular Weight: 1383.21 g/mol
• Exact Mass: 1379.43
• IUPAC Name: 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperidine-1-carboxylate;3-(3H-pyrrol-3-ylmethyl)piperidine
• SMILES: C1=CC(CC2CCCNC2)C=N1.CC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1C(=O)N1CCCC(Cn2ccnc2)C1.CC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1C(=O)O
• InChI: InChI=1S/C34H41BrClN5O3.C25H28BrClN2O4.C10H16N2/c1-34(2,3)44-33(43)41-13-10-24(17-29(41)32(42)40-12-4-5-22(20-40)19-39-14-11-37-21-39)30-28-9-8-27(36)16-23(28)6-7-25-15-26(35)18-38-31(25)30;1-25(2,3)33-24(32)29-9-8-15(12-20(29)23(30)31)21-19-7-6-18(27)11-14(19)4-5-16-10-17(26)13-28-22(16)21;1-2-9(7-11-4-1)6-10-3-5-12-8-10/h8-9,11,14-16,18,21-22,24,29-30H,4-7,10,12-13,17,19-20H2,1-3H3;6-7,10-11,13,15,20-21H,4-5,8-9,12H2,1-3H3,(H,30,31);3,5,8-11H,1-2,4,6-7H2
• InChIKey: NUWFAPRKEUAZIJ-UHFFFAOYSA-N
• XLogP: 14.30
• TPSA: 184.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1383.21
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperidine-1-carboxylate;3-(3H-pyrrol-3-ylmethyl)piperidine?

The IUPAC name of 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperidine-1-carboxylate;3-(3H-pyrrol-3-ylmethyl)piperidine (CID 159891987) is 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperidine-1-carboxylate;3-(3H-pyrrol-3-ylmethyl)piperidine.

What is the SMILES notation for 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperidine-1-carboxylate;3-(3H-pyrrol-3-ylmethyl)piperidine?

The canonical SMILES for 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperidine-1-carboxylate;3-(3H-pyrrol-3-ylmethyl)piperidine is C1=CC(CC2CCCNC2)C=N1.CC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1C(=O)N1CCCC(Cn2ccnc2)C1.CC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1C(=O)O.

What is the InChIKey of 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperidine-1-carboxylate;3-(3H-pyrrol-3-ylmethyl)piperidine?

The InChIKey is NUWFAPRKEUAZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41BrClN5O3.C25H28BrClN2O4.C10H16N2/c1-34(2,3)44-33(43)41-13-10-24(17-29(41)32(42)40-12-4-5-22(20-40)19-39-14-11-37-21-39)30-28-9-8-27(36)16-23(28)6-7-25-15-26(35)18-38-31(25)30;1-25(2,3)33-24(32)29-9-8-15(12-20(29)23(30)31)21-19-7-6-18(27)11-14(19)4-5-16-10-17(26)13-28-22(16)21;1-2-9(7-11-4-1)6-10-3-5-12-8-10/h8-9,11,14-16,18,21-22,24,29-30H,4-7,10,12-13,17,19-20H2,1-3H3;6-7,10-11,13,15,20-21H,4-5,8-9,12H2,1-3H3,(H,30,31);3,5,8-11H,1-2,4,6-7H2.

What are the key properties of 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperidine-1-carboxylate;3-(3H-pyrrol-3-ylmethyl)piperidine?

4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperidine-1-carboxylate;3-(3H-pyrrol-3-ylmethyl)piperidine has a molecular weight of 1383.21 g/mol, XLogP of 14.30, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperidine-1-carboxylate;3-(3H-pyrrol-3-ylmethyl)piperidine is sourced from PubChem (CID 159891987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).