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

C31H30IN3O2 — CID 89265260

IUPACtert-butyl N-[1-[4-[5-(iodoamino)-3-phenylcyclohepta[b]pyridin-2-yl]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)C(NI)=C=CC=C4)cc2)CCC1
InChIInChI=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)
InChIKeyQELKTDZWYNLDFM-UHFFFAOYSA-N
MW603.50 g/mol
LogP7.78
Rot. Bonds5

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 Nametert-butyl N-[1-[4-[5-(iodoamino)-3-phenylcyclohepta[b]pyridin-2-yl]phenyl]cyclobutyl]carbamate
PubChem CID89265260
Molecular FormulaC31H30IN3O2
Molecular Weight603.50 g/mol
Exact Mass603.14
IUPAC Nametert-butyl N-[1-[4-[5-(iodoamino)-3-phenylcyclohepta[b]pyridin-2-yl]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)C(NI)=C=CC=C4)cc2)CCC1
InChIInChI=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)
InChIKeyQELKTDZWYNLDFM-UHFFFAOYSA-N
XLogP7.78
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.50
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 67072248
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CID 129042191
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CID 134222652
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CID 163741581
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CID 176235684
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CID 176796194
CID 176796194
CID 145916122
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CID 129532460
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CID 144796251
CID 144796251

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).