propan-2-yl 4-[(2S)-10-[(R)-amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-(3-methylimidazole-4-carboximidoyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate

C54H60Cl2N12O4 — CID 161096612

About propan-2-yl 4-[(2S)-10-[(R)-amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-(3-methylimidazole-4-carboximidoyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate

propan-2-yl 4-[(2S)-10-[(R)-amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-(3-methylimidazole-4-carboximidoyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (PubChem CID 161096612) has the molecular formula C54H60Cl2N12O4 and a molecular weight of 1012.06 g/mol. Its IUPAC name is propan-2-yl 4-[(2S)-10-[(R)-amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-(3-methylimidazole-4-carboximidoyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[(2S)-10-[(R)-amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-(3-methylimidazole-4-carboximidoyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
• PubChem CID: 161096612
• Molecular Formula: C54H60Cl2N12O4
• Molecular Weight: 1012.06 g/mol
• Exact Mass: 1010.42
• IUPAC Name: propan-2-yl 4-[(2S)-10-[(R)-amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-(3-methylimidazole-4-carboximidoyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
• SMILES: CC(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C([C@@H](N)c3cncn3C)=Cc3cccnc32)CC1.[H]/N=C(/C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C
• InChI: InChI=1S/C27H31ClN6O2.C27H29ClN6O2/c2*1-17(2)36-27(35)34-11-9-33(10-12-34)26-20-7-6-19(28)14-21(20)22(13-18-5-4-8-31-25(18)26)24(29)23-15-30-16-32(23)3/h4-8,13-17,24,26H,9-12,29H2,1-3H3;4-8,13-17,26,29H,9-12H2,1-3H3/b;29-24-/t24-,26+;26-/m10/s1
• InChIKey: UHWMNVVZGBFZPU-WQDRDJTQSA-N
• XLogP: 8.92
• TPSA: 176.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.06
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(2S)-10-[(R)-amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-(3-methylimidazole-4-carboximidoyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?

The IUPAC name of propan-2-yl 4-[(2S)-10-[(R)-amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-(3-methylimidazole-4-carboximidoyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (CID 161096612) is propan-2-yl 4-[(2S)-10-[(R)-amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-(3-methylimidazole-4-carboximidoyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for propan-2-yl 4-[(2S)-10-[(R)-amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-(3-methylimidazole-4-carboximidoyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?

The canonical SMILES for propan-2-yl 4-[(2S)-10-[(R)-amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-(3-methylimidazole-4-carboximidoyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is CC(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C([C@@H](N)c3cncn3C)=Cc3cccnc32)CC1.[H]/N=C(/C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.

What is the InChIKey of propan-2-yl 4-[(2S)-10-[(R)-amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-(3-methylimidazole-4-carboximidoyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?

The InChIKey is UHWMNVVZGBFZPU-WQDRDJTQSA-N. The full InChI is InChI=1S/C27H31ClN6O2.C27H29ClN6O2/c2*1-17(2)36-27(35)34-11-9-33(10-12-34)26-20-7-6-19(28)14-21(20)22(13-18-5-4-8-31-25(18)26)24(29)23-15-30-16-32(23)3/h4-8,13-17,24,26H,9-12,29H2,1-3H3;4-8,13-17,26,29H,9-12H2,1-3H3/b;29-24-/t24-,26+;26-/m10/s1.

What are the key properties of propan-2-yl 4-[(2S)-10-[(R)-amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-(3-methylimidazole-4-carboximidoyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?

propan-2-yl 4-[(2S)-10-[(R)-amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-(3-methylimidazole-4-carboximidoyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate has a molecular weight of 1012.06 g/mol, XLogP of 8.92, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[(2S)-10-[(R)-amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-(3-methylimidazole-4-carboximidoyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 161096612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).