tert-butyl (3R)-3-[(4-iodobenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate

C27H30IN3O3 — CID 172532357

About tert-butyl (3R)-3-[(4-iodobenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[(4-iodobenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate (PubChem CID 172532357) has the molecular formula C27H30IN3O3 and a molecular weight of 571.46 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(4-iodobenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[(4-iodobenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
• PubChem CID: 172532357
• Molecular Formula: C27H30IN3O3
• Molecular Weight: 571.46 g/mol
• Exact Mass: 571.13
• IUPAC Name: tert-butyl (3R)-3-[(4-iodobenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
• SMILES: Cc1cccc2ccnc(N(C(=O)c3ccc(I)cc3)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c12
• InChI: InChI=1S/C27H30IN3O3/c1-18-7-5-8-19-14-15-29-24(23(18)19)31(25(32)20-10-12-21(28)13-11-20)22-9-6-16-30(17-22)26(33)34-27(2,3)4/h5,7-8,10-15,22H,6,9,16-17H2,1-4H3/t22-/m1/s1
• InChIKey: MRTVGHQCESHXHU-JOCHJYFZSA-N
• XLogP: 6.19
• TPSA: 62.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.46
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(4-iodobenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[(4-iodobenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate (CID 172532357) is tert-butyl (3R)-3-[(4-iodobenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[(4-iodobenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[(4-iodobenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate is Cc1cccc2ccnc(N(C(=O)c3ccc(I)cc3)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c12.

What is the InChIKey of tert-butyl (3R)-3-[(4-iodobenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate?

The InChIKey is MRTVGHQCESHXHU-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30IN3O3/c1-18-7-5-8-19-14-15-29-24(23(18)19)31(25(32)20-10-12-21(28)13-11-20)22-9-6-16-30(17-22)26(33)34-27(2,3)4/h5,7-8,10-15,22H,6,9,16-17H2,1-4H3/t22-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[(4-iodobenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[(4-iodobenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate has a molecular weight of 571.46 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[(4-iodobenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 172532357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).