methyl 5-cyclopropyl-2-(7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-4-ylamino)pyridine-3-carboxylate

C17H16IN3O2 — CID 142726477

IUPACmethyl 5-cyclopropyl-2-(7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-4-ylamino)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Nc1ccc2c(c1)I=CN2
InChIInChI=1S/C17H16IN3O2/c1-23-17(22)13-6-11(10-2-3-10)8-19-16(13)21-12-4-5-15-14(7-12)18-9-20-15/h4-10,20H,2-3H2,1H3,(H,19,21)
InChIKeyLZMRZABZHUEGMU-UHFFFAOYSA-N
MW421.24 g/mol
LogP3.81
Rot. Bonds4

About methyl 5-cyclopropyl-2-(7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-4-ylamino)pyridine-3-carboxylate

methyl 5-cyclopropyl-2-(7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-4-ylamino)pyridine-3-carboxylate (PubChem CID 142726477) has the molecular formula C17H16IN3O2 and a molecular weight of 421.24 g/mol. Its IUPAC name is methyl 5-cyclopropyl-2-(7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-4-ylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-2-(7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-4-ylamino)pyridine-3-carboxylate
PubChem CID142726477
Molecular FormulaC17H16IN3O2
Molecular Weight421.24 g/mol
Exact Mass421.03
IUPAC Namemethyl 5-cyclopropyl-2-(7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-4-ylamino)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Nc1ccc2c(c1)I=CN2
InChIInChI=1S/C17H16IN3O2/c1-23-17(22)13-6-11(10-2-3-10)8-19-16(13)21-12-4-5-15-14(7-12)18-9-20-15/h4-10,20H,2-3H2,1H3,(H,19,21)
InChIKeyLZMRZABZHUEGMU-UHFFFAOYSA-N
XLogP3.81
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-2-(7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-4-ylamino)pyridine-3-carboxylate?
The IUPAC name of methyl 5-cyclopropyl-2-(7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-4-ylamino)pyridine-3-carboxylate (CID 142726477) is methyl 5-cyclopropyl-2-(7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-4-ylamino)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyclopropyl-2-(7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-4-ylamino)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyclopropyl-2-(7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-4-ylamino)pyridine-3-carboxylate is COC(=O)c1cc(C2CC2)cnc1Nc1ccc2c(c1)I=CN2.
What is the InChIKey of methyl 5-cyclopropyl-2-(7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-4-ylamino)pyridine-3-carboxylate?
The InChIKey is LZMRZABZHUEGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16IN3O2/c1-23-17(22)13-6-11(10-2-3-10)8-19-16(13)21-12-4-5-15-14(7-12)18-9-20-15/h4-10,20H,2-3H2,1H3,(H,19,21).
What are the key properties of methyl 5-cyclopropyl-2-(7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-4-ylamino)pyridine-3-carboxylate?
methyl 5-cyclopropyl-2-(7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-4-ylamino)pyridine-3-carboxylate has a molecular weight of 421.24 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-2-(7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-4-ylamino)pyridine-3-carboxylate is sourced from PubChem (CID 142726477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).