tert-butyl 6-[(5S,9S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-3-carboxylate

C30H27Cl2N5O4 — CID 90811460

About tert-butyl 6-[(5S,9S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-3-carboxylate

tert-butyl 6-[(5S,9S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-3-carboxylate (PubChem CID 90811460) has the molecular formula C30H27Cl2N5O4 and a molecular weight of 592.48 g/mol. Its IUPAC name is tert-butyl 6-[(5S,9S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[(5S,9S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-3-carboxylate
• PubChem CID: 90811460
• Molecular Formula: C30H27Cl2N5O4
• Molecular Weight: 592.48 g/mol
• Exact Mass: 591.14
• IUPAC Name: tert-butyl 6-[(5S,9S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-3-carboxylate
• SMILES: CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)OC(C)(C)C)cn1)C[C@@H]2c1ccc(C#N)cc1
• InChI: InChI=1S/C30H27Cl2N5O4/c1-29(2,3)41-26(38)20-9-10-25(34-15-20)36-16-24(19-7-5-18(14-33)6-8-19)30(17-36)27(39)37(28(40)35(30)4)23-12-21(31)11-22(32)13-23/h5-13,15,24H,16-17H2,1-4H3/t24-,30-/m1/s1
• InChIKey: LFCFGGQZCQYQQM-AYWVHJORSA-N
• XLogP: 5.66
• TPSA: 106.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.48
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(5S,9S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-3-carboxylate?

The IUPAC name of tert-butyl 6-[(5S,9S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-3-carboxylate (CID 90811460) is tert-butyl 6-[(5S,9S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-3-carboxylate.

What is the SMILES notation for tert-butyl 6-[(5S,9S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-3-carboxylate?

The canonical SMILES for tert-butyl 6-[(5S,9S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-3-carboxylate is CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)OC(C)(C)C)cn1)C[C@@H]2c1ccc(C#N)cc1.

What is the InChIKey of tert-butyl 6-[(5S,9S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-3-carboxylate?

The InChIKey is LFCFGGQZCQYQQM-AYWVHJORSA-N. The full InChI is InChI=1S/C30H27Cl2N5O4/c1-29(2,3)41-26(38)20-9-10-25(34-15-20)36-16-24(19-7-5-18(14-33)6-8-19)30(17-36)27(39)37(28(40)35(30)4)23-12-21(31)11-22(32)13-23/h5-13,15,24H,16-17H2,1-4H3/t24-,30-/m1/s1.

What are the key properties of tert-butyl 6-[(5S,9S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-3-carboxylate?

tert-butyl 6-[(5S,9S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-3-carboxylate has a molecular weight of 592.48 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[(5S,9S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-3-carboxylate is sourced from PubChem (CID 90811460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).