tert-butyl 2-[[1-[4-(6-cyano-3-pyridinyl)phenyl]-3-oxopropan-2-yl]-(iodoamino)carbamoyl]piperidine-1-carboxylate

C26H30IN5O4 — CID 87553693

About tert-butyl 2-[[1-[4-(6-cyano-3-pyridinyl)phenyl]-3-oxopropan-2-yl]-(iodoamino)carbamoyl]piperidine-1-carboxylate

tert-butyl 2-[[1-[4-(6-cyano-3-pyridinyl)phenyl]-3-oxopropan-2-yl]-(iodoamino)carbamoyl]piperidine-1-carboxylate (PubChem CID 87553693) has the molecular formula C26H30IN5O4 and a molecular weight of 603.46 g/mol. Its IUPAC name is tert-butyl 2-[[1-[4-(6-cyano-3-pyridinyl)phenyl]-3-oxopropan-2-yl]-(iodoamino)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[1-[4-(6-cyano-3-pyridinyl)phenyl]-3-oxopropan-2-yl]-(iodoamino)carbamoyl]piperidine-1-carboxylate
• PubChem CID: 87553693
• Molecular Formula: C26H30IN5O4
• Molecular Weight: 603.46 g/mol
• Exact Mass: 603.13
• IUPAC Name: tert-butyl 2-[[1-[4-(6-cyano-3-pyridinyl)phenyl]-3-oxopropan-2-yl]-(iodoamino)carbamoyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCCC1C(=O)N(NI)C(C=O)Cc1ccc(-c2ccc(C#N)nc2)cc1
• InChI: InChI=1S/C26H30IN5O4/c1-26(2,3)36-25(35)31-13-5-4-6-23(31)24(34)32(30-27)22(17-33)14-18-7-9-19(10-8-18)20-11-12-21(15-28)29-16-20/h7-12,16-17,22-23,30H,4-6,13-14H2,1-3H3
• InChIKey: SAKGTKNXNLLDMT-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 115.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.46
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[4-(6-cyano-3-pyridinyl)phenyl]-3-oxopropan-2-yl]-(iodoamino)carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[1-[4-(6-cyano-3-pyridinyl)phenyl]-3-oxopropan-2-yl]-(iodoamino)carbamoyl]piperidine-1-carboxylate (CID 87553693) is tert-butyl 2-[[1-[4-(6-cyano-3-pyridinyl)phenyl]-3-oxopropan-2-yl]-(iodoamino)carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[1-[4-(6-cyano-3-pyridinyl)phenyl]-3-oxopropan-2-yl]-(iodoamino)carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[1-[4-(6-cyano-3-pyridinyl)phenyl]-3-oxopropan-2-yl]-(iodoamino)carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1C(=O)N(NI)C(C=O)Cc1ccc(-c2ccc(C#N)nc2)cc1.

What is the InChIKey of tert-butyl 2-[[1-[4-(6-cyano-3-pyridinyl)phenyl]-3-oxopropan-2-yl]-(iodoamino)carbamoyl]piperidine-1-carboxylate?

The InChIKey is SAKGTKNXNLLDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30IN5O4/c1-26(2,3)36-25(35)31-13-5-4-6-23(31)24(34)32(30-27)22(17-33)14-18-7-9-19(10-8-18)20-11-12-21(15-28)29-16-20/h7-12,16-17,22-23,30H,4-6,13-14H2,1-3H3.

What are the key properties of tert-butyl 2-[[1-[4-(6-cyano-3-pyridinyl)phenyl]-3-oxopropan-2-yl]-(iodoamino)carbamoyl]piperidine-1-carboxylate?

tert-butyl 2-[[1-[4-(6-cyano-3-pyridinyl)phenyl]-3-oxopropan-2-yl]-(iodoamino)carbamoyl]piperidine-1-carboxylate has a molecular weight of 603.46 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[1-[4-(6-cyano-3-pyridinyl)phenyl]-3-oxopropan-2-yl]-(iodoamino)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 87553693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).