tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-4-(6-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide;3-(1,3,2-dioxaborinan-2-yl)pyridine;pyridin-3-ylboronic acid;pyrimidin-5-ylboronic acid;thiophen-2-ylboronic acid

C76H94B4N8O14S — CID 158129030

About tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-4-(6-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide;3-(1,3,2-dioxaborinan-2-yl)pyridine;pyridin-3-ylboronic acid;pyrimidin-5-ylboronic acid;thiophen-2-ylboronic acid

tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-4-(6-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide;3-(1,3,2-dioxaborinan-2-yl)pyridine;pyridin-3-ylboronic acid;pyrimidin-5-ylboronic acid;thiophen-2-ylboronic acid (PubChem CID 158129030) has the molecular formula C76H94B4N8O14S and a molecular weight of 1418.94 g/mol. Its IUPAC name is tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-4-(6-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide;3-(1,3,2-dioxaborinan-2-yl)pyridine;pyridin-3-ylboronic acid;pyrimidin-5-ylboronic acid;thiophen-2-ylboronic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-4-(6-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide;3-(1,3,2-dioxaborinan-2-yl)pyridine;pyridin-3-ylboronic acid;pyrimidin-5-ylboronic acid;thiophen-2-ylboronic acid
• PubChem CID: 158129030
• Molecular Formula: C76H94B4N8O14S
• Molecular Weight: 1418.94 g/mol
• Exact Mass: 1418.70
• IUPAC Name: tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-4-(6-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide;3-(1,3,2-dioxaborinan-2-yl)pyridine;pyridin-3-ylboronic acid;pyrimidin-5-ylboronic acid;thiophen-2-ylboronic acid
• SMILES: CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccc(C)cc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccc(C)cc32)cc1.OB(O)c1cccnc1.OB(O)c1cccs1.OB(O)c1cncnc1.c1cncc(B2OCCCO2)c1
• InChI: InChI=1S/C30H38N2O4.C25H30N2O2.C8H10BNO2.C5H6BNO2.C4H5BN2O2.C4H5BO2S/c1-7-31(8-2)27(33)23-12-10-22(11-13-23)25-20-30(35-26-14-9-21(3)19-24(25)26)15-17-32(18-16-30)28(34)36-29(4,5)6;1-4-27(5-2)24(28)20-9-7-19(8-10-20)22-17-25(12-14-26-15-13-25)29-23-11-6-18(3)16-21(22)23;1-3-8(7-10-4-1)9-11-5-2-6-12-9;8-6(9)5-2-1-3-7-4-5;8-5(9)4-1-6-3-7-2-4;6-5(7)4-2-1-3-8-4/h9-14,19-20H,7-8,15-18H2,1-6H3;6-11,16-17,26H,4-5,12-15H2,1-3H3;1,3-4,7H,2,5-6H2;1-4,8-9H;1-3,8-9H;1-3,6-7H
• InChIKey: FSNQUWWUOQAJHB-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 292.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1418.94
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-4-(6-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide;3-(1,3,2-dioxaborinan-2-yl)pyridine;pyridin-3-ylboronic acid;pyrimidin-5-ylboronic acid;thiophen-2-ylboronic acid?

The IUPAC name of tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-4-(6-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide;3-(1,3,2-dioxaborinan-2-yl)pyridine;pyridin-3-ylboronic acid;pyrimidin-5-ylboronic acid;thiophen-2-ylboronic acid (CID 158129030) is tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-4-(6-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide;3-(1,3,2-dioxaborinan-2-yl)pyridine;pyridin-3-ylboronic acid;pyrimidin-5-ylboronic acid;thiophen-2-ylboronic acid.

What is the SMILES notation for tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-4-(6-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide;3-(1,3,2-dioxaborinan-2-yl)pyridine;pyridin-3-ylboronic acid;pyrimidin-5-ylboronic acid;thiophen-2-ylboronic acid?

The canonical SMILES for tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-4-(6-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide;3-(1,3,2-dioxaborinan-2-yl)pyridine;pyridin-3-ylboronic acid;pyrimidin-5-ylboronic acid;thiophen-2-ylboronic acid is CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccc(C)cc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccc(C)cc32)cc1.OB(O)c1cccnc1.OB(O)c1cccs1.OB(O)c1cncnc1.c1cncc(B2OCCCO2)c1.

What is the InChIKey of tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-4-(6-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide;3-(1,3,2-dioxaborinan-2-yl)pyridine;pyridin-3-ylboronic acid;pyrimidin-5-ylboronic acid;thiophen-2-ylboronic acid?

The InChIKey is FSNQUWWUOQAJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O4.C25H30N2O2.C8H10BNO2.C5H6BNO2.C4H5BN2O2.C4H5BO2S/c1-7-31(8-2)27(33)23-12-10-22(11-13-23)25-20-30(35-26-14-9-21(3)19-24(25)26)15-17-32(18-16-30)28(34)36-29(4,5)6;1-4-27(5-2)24(28)20-9-7-19(8-10-20)22-17-25(12-14-26-15-13-25)29-23-11-6-18(3)16-21(22)23;1-3-8(7-10-4-1)9-11-5-2-6-12-9;8-6(9)5-2-1-3-7-4-5;8-5(9)4-1-6-3-7-2-4;6-5(7)4-2-1-3-8-4/h9-14,19-20H,7-8,15-18H2,1-6H3;6-11,16-17,26H,4-5,12-15H2,1-3H3;1,3-4,7H,2,5-6H2;1-4,8-9H;1-3,8-9H;1-3,6-7H.

What are the key properties of tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-4-(6-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide;3-(1,3,2-dioxaborinan-2-yl)pyridine;pyridin-3-ylboronic acid;pyrimidin-5-ylboronic acid;thiophen-2-ylboronic acid?

tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-4-(6-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide;3-(1,3,2-dioxaborinan-2-yl)pyridine;pyridin-3-ylboronic acid;pyrimidin-5-ylboronic acid;thiophen-2-ylboronic acid has a molecular weight of 1418.94 g/mol, XLogP of 7.05, 12 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-4-(6-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide;3-(1,3,2-dioxaborinan-2-yl)pyridine;pyridin-3-ylboronic acid;pyrimidin-5-ylboronic acid;thiophen-2-ylboronic acid is sourced from PubChem (CID 158129030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).