tert-butyl 1'-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate

C30H35N5O3 — CID 25009486

About tert-butyl 1'-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate

tert-butyl 1'-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate (PubChem CID 25009486) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is tert-butyl 1'-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1'-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
• PubChem CID: 25009486
• Molecular Formula: C30H35N5O3
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.27
• IUPAC Name: tert-butyl 1'-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1Cc2ccccc2C2(CCN(c3ccc(C(=O)Nc4ccccc4N)cn3)CC2)C1
• InChI: InChI=1S/C30H35N5O3/c1-29(2,3)38-28(37)35-19-22-8-4-5-9-23(22)30(20-35)14-16-34(17-15-30)26-13-12-21(18-32-26)27(36)33-25-11-7-6-10-24(25)31/h4-13,18H,14-17,19-20,31H2,1-3H3,(H,33,36)
• InChIKey: HIARMGOQKNAUMO-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 100.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1'-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate?

The IUPAC name of tert-butyl 1'-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate (CID 25009486) is tert-butyl 1'-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate.

What is the SMILES notation for tert-butyl 1'-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate?

The canonical SMILES for tert-butyl 1'-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2C2(CCN(c3ccc(C(=O)Nc4ccccc4N)cn3)CC2)C1.

What is the InChIKey of tert-butyl 1'-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate?

The InChIKey is HIARMGOQKNAUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-29(2,3)38-28(37)35-19-22-8-4-5-9-23(22)30(20-35)14-16-34(17-15-30)26-13-12-21(18-32-26)27(36)33-25-11-7-6-10-24(25)31/h4-13,18H,14-17,19-20,31H2,1-3H3,(H,33,36).

What are the key properties of tert-butyl 1'-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate?

tert-butyl 1'-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate has a molecular weight of 513.64 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1'-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate is sourced from PubChem (CID 25009486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).