N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[2-(methylamino)phenyl]-1H-pyrrole-2-carboxamide

C18H22N4O — CID 70028530

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[2-(methylamino)phenyl]-1H-pyrrole-2-carboxamide
SMILESCNc1ccccc1-c1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3)[nH]1
InChIInChI=1S/C18H22N4O/c1-19-13-5-3-2-4-12(13)14-8-9-16(21-14)18(23)22-17-10-11-6-7-15(17)20-11/h2-5,8-9,11,15,17,19-21H,6-7,10H2,1H3,(H,22,23)/t11-,15+,17-/m1/s1
InChIKeyYIZMBONUGFHFRS-XQAQDONZSA-N
MW310.40 g/mol
LogP2.35
Rot. Bonds4

About N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[2-(methylamino)phenyl]-1H-pyrrole-2-carboxamide

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[2-(methylamino)phenyl]-1H-pyrrole-2-carboxamide (PubChem CID 70028530) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[2-(methylamino)phenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[2-(methylamino)phenyl]-1H-pyrrole-2-carboxamide
PubChem CID70028530
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[2-(methylamino)phenyl]-1H-pyrrole-2-carboxamide
SMILESCNc1ccccc1-c1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3)[nH]1
InChIInChI=1S/C18H22N4O/c1-19-13-5-3-2-4-12(13)14-8-9-16(21-14)18(23)22-17-10-11-6-7-15(17)20-11/h2-5,8-9,11,15,17,19-21H,6-7,10H2,1H3,(H,22,23)/t11-,15+,17-/m1/s1
InChIKeyYIZMBONUGFHFRS-XQAQDONZSA-N
XLogP2.35
TPSA68.95 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[2-(methylamino)phenyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[2-(methylamino)phenyl]-1H-pyrrole-2-carboxamide (CID 70028530) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[2-(methylamino)phenyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[2-(methylamino)phenyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[2-(methylamino)phenyl]-1H-pyrrole-2-carboxamide is CNc1ccccc1-c1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3)[nH]1.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[2-(methylamino)phenyl]-1H-pyrrole-2-carboxamide?
The InChIKey is YIZMBONUGFHFRS-XQAQDONZSA-N. The full InChI is InChI=1S/C18H22N4O/c1-19-13-5-3-2-4-12(13)14-8-9-16(21-14)18(23)22-17-10-11-6-7-15(17)20-11/h2-5,8-9,11,15,17,19-21H,6-7,10H2,1H3,(H,22,23)/t11-,15+,17-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[2-(methylamino)phenyl]-1H-pyrrole-2-carboxamide?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[2-(methylamino)phenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 310.40 g/mol, XLogP of 2.35, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[2-(methylamino)phenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 70028530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).