tert-butyl N-[1-[4-[5-(iodoamino)-3-phenylcyclohepta[b]pyridin-2-yl]phenyl]cyclobutyl]carbamate

C31H30IN3O2 — CID 89265260

About tert-butyl N-[1-[4-[5-(iodoamino)-3-phenylcyclohepta[b]pyridin-2-yl]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[5-(iodoamino)-3-phenylcyclohepta[b]pyridin-2-yl]phenyl]cyclobutyl]carbamate (PubChem CID 89265260) has the molecular formula C31H30IN3O2 and a molecular weight of 603.50 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[5-(iodoamino)-3-phenylcyclohepta[b]pyridin-2-yl]phenyl]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[5-(iodoamino)-3-phenylcyclohepta[b]pyridin-2-yl]phenyl]cyclobutyl]carbamate
• PubChem CID: 89265260
• Molecular Formula: C31H30IN3O2
• Molecular Weight: 603.50 g/mol
• Exact Mass: 603.14
• IUPAC Name: tert-butyl N-[1-[4-[5-(iodoamino)-3-phenylcyclohepta[b]pyridin-2-yl]phenyl]cyclobutyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)C(NI)=C=CC=C4)cc2)CCC1
• InChI: InChI=1S/C31H30IN3O2/c1-30(2,3)37-29(36)34-31(18-9-19-31)23-16-14-22(15-17-23)28-24(21-10-5-4-6-11-21)20-25-26(33-28)12-7-8-13-27(25)35-32/h4-8,10-12,14-17,20,35H,9,18-19H2,1-3H3,(H,34,36)
• InChIKey: QELKTDZWYNLDFM-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.50
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[5-(iodoamino)-3-phenylcyclohepta[b]pyridin-2-yl]phenyl]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[5-(iodoamino)-3-phenylcyclohepta[b]pyridin-2-yl]phenyl]cyclobutyl]carbamate (CID 89265260) is tert-butyl N-[1-[4-[5-(iodoamino)-3-phenylcyclohepta[b]pyridin-2-yl]phenyl]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[5-(iodoamino)-3-phenylcyclohepta[b]pyridin-2-yl]phenyl]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[5-(iodoamino)-3-phenylcyclohepta[b]pyridin-2-yl]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)C(NI)=C=CC=C4)cc2)CCC1.

What is the InChIKey of tert-butyl N-[1-[4-[5-(iodoamino)-3-phenylcyclohepta[b]pyridin-2-yl]phenyl]cyclobutyl]carbamate?

The InChIKey is QELKTDZWYNLDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30IN3O2/c1-30(2,3)37-29(36)34-31(18-9-19-31)23-16-14-22(15-17-23)28-24(21-10-5-4-6-11-21)20-25-26(33-28)12-7-8-13-27(25)35-32/h4-8,10-12,14-17,20,35H,9,18-19H2,1-3H3,(H,34,36).

What are the key properties of tert-butyl N-[1-[4-[5-(iodoamino)-3-phenylcyclohepta[b]pyridin-2-yl]phenyl]cyclobutyl]carbamate?

tert-butyl N-[1-[4-[5-(iodoamino)-3-phenylcyclohepta[b]pyridin-2-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 603.50 g/mol, XLogP of 7.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[5-(iodoamino)-3-phenylcyclohepta[b]pyridin-2-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 89265260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).