12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;phenyl carbonochloridate;phenyl (3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;hydrochloride

C42H44Cl2N10O4 — CID 157485780

About 12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;phenyl carbonochloridate;phenyl (3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;hydrochloride

12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;phenyl carbonochloridate;phenyl (3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;hydrochloride (PubChem CID 157485780) has the molecular formula C42H44Cl2N10O4 and a molecular weight of 823.79 g/mol. Its IUPAC name is 12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;phenyl carbonochloridate;phenyl (3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;phenyl carbonochloridate;phenyl (3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;hydrochloride
• PubChem CID: 157485780
• Molecular Formula: C42H44Cl2N10O4
• Molecular Weight: 823.79 g/mol
• Exact Mass: 822.29
• IUPAC Name: 12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;phenyl carbonochloridate;phenyl (3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;hydrochloride
• SMILES: C[C@@H]1CCN(C(=O)Oc2ccccc2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12.C[C@@H]1CCNC[C@@H]1c1ncc2cnc3[nH]ccc3n12.Cl.O=C(Cl)Oc1ccccc1
• InChI: InChI=1S/C21H21N5O2.C14H17N5.C7H5ClO2.ClH/c1-14-8-10-25(21(27)28-16-5-3-2-4-6-16)13-17(14)20-24-12-15-11-23-19-18(26(15)20)7-9-22-19;1-9-2-4-15-8-11(9)14-18-7-10-6-17-13-12(19(10)14)3-5-16-13;8-7(9)10-6-4-2-1-3-5-6;/h2-7,9,11-12,14,17,22H,8,10,13H2,1H3;3,5-7,9,11,15-16H,2,4,8H2,1H3;1-5H;1H/t14-,17+;9-,11+;;/m11../s1
• InChIKey: ZIMXLQYJLMWOBK-OVVNXEEQSA-N
• XLogP: 8.60
• TPSA: 159.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.79
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;phenyl carbonochloridate;phenyl (3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;hydrochloride?

The IUPAC name of 12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;phenyl carbonochloridate;phenyl (3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;hydrochloride (CID 157485780) is 12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;phenyl carbonochloridate;phenyl (3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;hydrochloride.

What is the SMILES notation for 12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;phenyl carbonochloridate;phenyl (3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;hydrochloride?

The canonical SMILES for 12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;phenyl carbonochloridate;phenyl (3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;hydrochloride is C[C@@H]1CCN(C(=O)Oc2ccccc2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12.C[C@@H]1CCNC[C@@H]1c1ncc2cnc3[nH]ccc3n12.Cl.O=C(Cl)Oc1ccccc1.

What is the InChIKey of 12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;phenyl carbonochloridate;phenyl (3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;hydrochloride?

The InChIKey is ZIMXLQYJLMWOBK-OVVNXEEQSA-N. The full InChI is InChI=1S/C21H21N5O2.C14H17N5.C7H5ClO2.ClH/c1-14-8-10-25(21(27)28-16-5-3-2-4-6-16)13-17(14)20-24-12-15-11-23-19-18(26(15)20)7-9-22-19;1-9-2-4-15-8-11(9)14-18-7-10-6-17-13-12(19(10)14)3-5-16-13;8-7(9)10-6-4-2-1-3-5-6;/h2-7,9,11-12,14,17,22H,8,10,13H2,1H3;3,5-7,9,11,15-16H,2,4,8H2,1H3;1-5H;1H/t14-,17+;9-,11+;;/m11../s1.

What are the key properties of 12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;phenyl carbonochloridate;phenyl (3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;hydrochloride?

12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;phenyl carbonochloridate;phenyl (3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;hydrochloride has a molecular weight of 823.79 g/mol, XLogP of 8.60, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;phenyl carbonochloridate;phenyl (3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 157485780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).