1-(2-bromoethyl)piperazine;tert-butyl 4-[3-[1-(2-oxopropyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[3-[2-(2-oxopropyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[3-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaene;methane;1-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-1-yl]propan-2-one

C128H133BrN22O13 — CID 160878365

About 1-(2-bromoethyl)piperazine;tert-butyl 4-[3-[1-(2-oxopropyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[3-[2-(2-oxopropyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[3-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaene;methane;1-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-1-yl]propan-2-one

1-(2-bromoethyl)piperazine;tert-butyl 4-[3-[1-(2-oxopropyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[3-[2-(2-oxopropyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[3-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaene;methane;1-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-1-yl]propan-2-one (PubChem CID 160878365) has the molecular formula C128H133BrN22O13 and a molecular weight of 2267.52 g/mol. Its IUPAC name is 1-(2-bromoethyl)piperazine;tert-butyl 4-[3-[1-(2-oxopropyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[3-[2-(2-oxopropyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[3-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaene;methane;1-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-1-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-(2-bromoethyl)piperazine;tert-butyl 4-[3-[1-(2-oxopropyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[3-[2-(2-oxopropyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[3-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaene;methane;1-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-1-yl]propan-2-one
• PubChem CID: 160878365
• Molecular Formula: C128H133BrN22O13
• Molecular Weight: 2267.52 g/mol
• Exact Mass: 2264.96
• IUPAC Name: 1-(2-bromoethyl)piperazine;tert-butyl 4-[3-[1-(2-oxopropyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[3-[2-(2-oxopropyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[3-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaene;methane;1-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-1-yl]propan-2-one
• SMILES: BrCCN1CCNCC1.C.C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C.CC(=O)Cn1nnc(-c2cccc(C3=CC4(CCN(C(=O)OC(C)(C)C)CC4)Oc4ccccc43)c2)n1.CC(=O)Cn1nnnc1-c1cccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccccc32)c1.CC(=O)Cn1nnnc1-c1cccc(C2=CC3(CCNCC3)Oc3ccccc32)c1.CC(C)(C)OC(=O)N1CCC2(C=C(c3cccc(-c4nn[nH]n4)c3)c3ccccc3O2)CC1
• InChI: InChI=1S/2C28H31N5O4.C25H27N5O3.C23H23N5O2.C17H4.C6H13BrN2.CH4/c1-19(34)18-33-25(29-30-31-33)21-9-7-8-20(16-21)23-17-28(36-24-11-6-5-10-22(23)24)12-14-32(15-13-28)26(35)37-27(2,3)4;1-19(34)18-33-30-25(29-31-33)21-9-7-8-20(16-21)23-17-28(36-24-11-6-5-10-22(23)24)12-14-32(15-13-28)26(35)37-27(2,3)4;1-24(2,3)33-23(31)30-13-11-25(12-14-30)16-20(19-9-4-5-10-21(19)32-25)17-7-6-8-18(15-17)22-26-28-29-27-22;1-16(29)15-28-22(25-26-27-28)18-6-4-5-17(13-18)20-14-23(9-11-24-12-10-23)30-21-8-3-2-7-19(20)21;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;7-1-4-9-5-2-8-3-6-9;/h2*5-11,16-17H,12-15,18H2,1-4H3;4-10,15-16H,11-14H2,1-3H3,(H,26,27,28,29);2-8,13-14,24H,9-12,15H2,1H3;1-2H2;8H,1-6H2;1H4
• InChIKey: SMRWDLRTVYGVDF-UHFFFAOYSA-N
• XLogP: 20.43
• TPSA: 389.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 16
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2267.52
LogP ≤ 5	20.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)piperazine;tert-butyl 4-[3-[1-(2-oxopropyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[3-[2-(2-oxopropyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[3-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaene;methane;1-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-1-yl]propan-2-one?

The IUPAC name of 1-(2-bromoethyl)piperazine;tert-butyl 4-[3-[1-(2-oxopropyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[3-[2-(2-oxopropyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[3-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaene;methane;1-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-1-yl]propan-2-one (CID 160878365) is 1-(2-bromoethyl)piperazine;tert-butyl 4-[3-[1-(2-oxopropyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[3-[2-(2-oxopropyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[3-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaene;methane;1-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-1-yl]propan-2-one.

What is the SMILES notation for 1-(2-bromoethyl)piperazine;tert-butyl 4-[3-[1-(2-oxopropyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[3-[2-(2-oxopropyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[3-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaene;methane;1-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-1-yl]propan-2-one?

The canonical SMILES for 1-(2-bromoethyl)piperazine;tert-butyl 4-[3-[1-(2-oxopropyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[3-[2-(2-oxopropyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[3-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaene;methane;1-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-1-yl]propan-2-one is BrCCN1CCNCC1.C.C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C.CC(=O)Cn1nnc(-c2cccc(C3=CC4(CCN(C(=O)OC(C)(C)C)CC4)Oc4ccccc43)c2)n1.CC(=O)Cn1nnnc1-c1cccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccccc32)c1.CC(=O)Cn1nnnc1-c1cccc(C2=CC3(CCNCC3)Oc3ccccc32)c1.CC(C)(C)OC(=O)N1CCC2(C=C(c3cccc(-c4nn[nH]n4)c3)c3ccccc3O2)CC1.

What is the InChIKey of 1-(2-bromoethyl)piperazine;tert-butyl 4-[3-[1-(2-oxopropyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[3-[2-(2-oxopropyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[3-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaene;methane;1-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-1-yl]propan-2-one?

The InChIKey is SMRWDLRTVYGVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H31N5O4.C25H27N5O3.C23H23N5O2.C17H4.C6H13BrN2.CH4/c1-19(34)18-33-25(29-30-31-33)21-9-7-8-20(16-21)23-17-28(36-24-11-6-5-10-22(23)24)12-14-32(15-13-28)26(35)37-27(2,3)4;1-19(34)18-33-30-25(29-31-33)21-9-7-8-20(16-21)23-17-28(36-24-11-6-5-10-22(23)24)12-14-32(15-13-28)26(35)37-27(2,3)4;1-24(2,3)33-23(31)30-13-11-25(12-14-30)16-20(19-9-4-5-10-21(19)32-25)17-7-6-8-18(15-17)22-26-28-29-27-22;1-16(29)15-28-22(25-26-27-28)18-6-4-5-17(13-18)20-14-23(9-11-24-12-10-23)30-21-8-3-2-7-19(20)21;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;7-1-4-9-5-2-8-3-6-9;/h2*5-11,16-17H,12-15,18H2,1-4H3;4-10,15-16H,11-14H2,1-3H3,(H,26,27,28,29);2-8,13-14,24H,9-12,15H2,1H3;1-2H2;8H,1-6H2;1H4.

What are the key properties of 1-(2-bromoethyl)piperazine;tert-butyl 4-[3-[1-(2-oxopropyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[3-[2-(2-oxopropyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[3-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaene;methane;1-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-1-yl]propan-2-one?

1-(2-bromoethyl)piperazine;tert-butyl 4-[3-[1-(2-oxopropyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[3-[2-(2-oxopropyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[3-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaene;methane;1-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-1-yl]propan-2-one has a molecular weight of 2267.52 g/mol, XLogP of 20.43, 16 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bromoethyl)piperazine;tert-butyl 4-[3-[1-(2-oxopropyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[3-[2-(2-oxopropyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[3-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaene;methane;1-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-1-yl]propan-2-one is sourced from PubChem (CID 160878365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).