N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide

C17H20N4O2 — CID 121338653

IUPACN-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
SMILESC=CCn1cc(C(=O)N(C)C2[C@H]3CNC[C@@H]23)c2cc[nH]c2c1=O
InChIInChI=1S/C17H20N4O2/c1-3-6-21-9-13(10-4-5-19-14(10)17(21)23)16(22)20(2)15-11-7-18-8-12(11)15/h3-5,9,11-12,15,18-19H,1,6-8H2,2H3/t11-,12+,15?
InChIKeyPAAZMWQUHZPENI-ODOQXGPZSA-N
MW312.37 g/mol
LogP0.81
Rot. Bonds4

About N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide

N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide (PubChem CID 121338653) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
PubChem CID121338653
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC NameN-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
SMILESC=CCn1cc(C(=O)N(C)C2[C@H]3CNC[C@@H]23)c2cc[nH]c2c1=O
InChIInChI=1S/C17H20N4O2/c1-3-6-21-9-13(10-4-5-19-14(10)17(21)23)16(22)20(2)15-11-7-18-8-12(11)15/h3-5,9,11-12,15,18-19H,1,6-8H2,2H3/t11-,12+,15?
InChIKeyPAAZMWQUHZPENI-ODOQXGPZSA-N
XLogP0.81
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide?
The IUPAC name of N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide (CID 121338653) is N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide.
What is the SMILES notation for N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide?
The canonical SMILES for N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide is C=CCn1cc(C(=O)N(C)C2[C@H]3CNC[C@@H]23)c2cc[nH]c2c1=O.
What is the InChIKey of N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide?
The InChIKey is PAAZMWQUHZPENI-ODOQXGPZSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-3-6-21-9-13(10-4-5-19-14(10)17(21)23)16(22)20(2)15-11-7-18-8-12(11)15/h3-5,9,11-12,15,18-19H,1,6-8H2,2H3/t11-,12+,15?.
What are the key properties of N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide?
N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide is sourced from PubChem (CID 121338653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).