5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-(hydroxymethyl)-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl morpholine-3-carboxylate;methyl 9-oxo-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate

C60H78Cl2N14O16 — CID 158084164

About 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-(hydroxymethyl)-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl morpholine-3-carboxylate;methyl 9-oxo-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate

5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-(hydroxymethyl)-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl morpholine-3-carboxylate;methyl 9-oxo-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate (PubChem CID 158084164) has the molecular formula C60H78Cl2N14O16 and a molecular weight of 1322.27 g/mol. Its IUPAC name is 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-(hydroxymethyl)-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl morpholine-3-carboxylate;methyl 9-oxo-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate.

Molecular Properties

• Compound Name: 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-(hydroxymethyl)-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl morpholine-3-carboxylate;methyl 9-oxo-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate
• PubChem CID: 158084164
• Molecular Formula: C60H78Cl2N14O16
• Molecular Weight: 1322.27 g/mol
• Exact Mass: 1320.51
• IUPAC Name: 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-(hydroxymethyl)-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl morpholine-3-carboxylate;methyl 9-oxo-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate
• SMILES: C.C.C.COC(=O)C1COCCN1.COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)NC(=O)C1COCCN21.O=C1Nc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)cnc2N2CCOCC12.O=C1Nc2cc(CO)cnc2N2CCOCC12
• InChI: InChI=1S/C21H24ClN5O2.C12H13N3O4.C11H13N3O3.C7H5ClN2O4.C6H11NO3.3CH4/c22-16-1-3-17(4-2-16)26-7-5-25(6-8-26)13-15-11-18-20(23-12-15)27-9-10-29-14-19(27)21(28)24-18;1-18-12(17)7-4-8-10(13-5-7)15-2-3-19-6-9(15)11(16)14-8;15-5-7-3-8-10(12-4-7)14-1-2-17-6-9(14)11(16)13-8;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4;1-9-6(8)5-4-10-3-2-7-5;;;/h1-4,11-12,19H,5-10,13-14H2,(H,24,28);4-5,9H,2-3,6H2,1H3,(H,14,16);3-4,9,15H,1-2,5-6H2,(H,13,16);2-3H,1H3;5,7H,2-4H2,1H3;3*1H4
• InChIKey: FNHSYIDGPXCRPA-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 346.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 8
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1322.27
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-(hydroxymethyl)-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl morpholine-3-carboxylate;methyl 9-oxo-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate?

The IUPAC name of 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-(hydroxymethyl)-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl morpholine-3-carboxylate;methyl 9-oxo-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate (CID 158084164) is 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-(hydroxymethyl)-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl morpholine-3-carboxylate;methyl 9-oxo-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate.

What is the SMILES notation for 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-(hydroxymethyl)-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl morpholine-3-carboxylate;methyl 9-oxo-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate?

The canonical SMILES for 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-(hydroxymethyl)-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl morpholine-3-carboxylate;methyl 9-oxo-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate is C.C.C.COC(=O)C1COCCN1.COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)NC(=O)C1COCCN21.O=C1Nc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)cnc2N2CCOCC12.O=C1Nc2cc(CO)cnc2N2CCOCC12.

What is the InChIKey of 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-(hydroxymethyl)-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl morpholine-3-carboxylate;methyl 9-oxo-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate?

The InChIKey is FNHSYIDGPXCRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2.C12H13N3O4.C11H13N3O3.C7H5ClN2O4.C6H11NO3.3CH4/c22-16-1-3-17(4-2-16)26-7-5-25(6-8-26)13-15-11-18-20(23-12-15)27-9-10-29-14-19(27)21(28)24-18;1-18-12(17)7-4-8-10(13-5-7)15-2-3-19-6-9(15)11(16)14-8;15-5-7-3-8-10(12-4-7)14-1-2-17-6-9(14)11(16)13-8;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4;1-9-6(8)5-4-10-3-2-7-5;;;/h1-4,11-12,19H,5-10,13-14H2,(H,24,28);4-5,9H,2-3,6H2,1H3,(H,14,16);3-4,9,15H,1-2,5-6H2,(H,13,16);2-3H,1H3;5,7H,2-4H2,1H3;3*1H4.

What are the key properties of 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-(hydroxymethyl)-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl morpholine-3-carboxylate;methyl 9-oxo-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate?

5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-(hydroxymethyl)-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl morpholine-3-carboxylate;methyl 9-oxo-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate has a molecular weight of 1322.27 g/mol, XLogP of 4.46, 8 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-(hydroxymethyl)-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl morpholine-3-carboxylate;methyl 9-oxo-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate is sourced from PubChem (CID 158084164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).