5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-nitroaniline

C24H23N5O2 — CID 118244741

IUPAC5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-nitroaniline
SMILESCN1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc([N+](=O)[O-])c(N)c4)ccc3c2)[nH]1
InChIInChI=1S/C24H23N5O2/c1-28-10-2-3-23(28)24-26-14-21(27-24)19-7-6-15-11-16(4-5-17(15)12-19)18-8-9-22(29(30)31)20(25)13-18/h4-9,11-14,23H,2-3,10,25H2,1H3,(H,26,27)/t23-/m0/s1
InChIKeyBTFGQGLPALWJDL-QHCPKHFHSA-N
MW413.48 g/mol
LogP5.15
Rot. Bonds4

About 5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-nitroaniline

5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-nitroaniline (PubChem CID 118244741) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-nitroaniline.

Molecular Properties

Compound Name5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-nitroaniline
PubChem CID118244741
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-nitroaniline
SMILESCN1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc([N+](=O)[O-])c(N)c4)ccc3c2)[nH]1
InChIInChI=1S/C24H23N5O2/c1-28-10-2-3-23(28)24-26-14-21(27-24)19-7-6-15-11-16(4-5-17(15)12-19)18-8-9-22(29(30)31)20(25)13-18/h4-9,11-14,23H,2-3,10,25H2,1H3,(H,26,27)/t23-/m0/s1
InChIKeyBTFGQGLPALWJDL-QHCPKHFHSA-N
XLogP5.15
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-nitroaniline?
The IUPAC name of 5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-nitroaniline (CID 118244741) is 5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-nitroaniline.
What is the SMILES notation for 5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-nitroaniline?
The canonical SMILES for 5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-nitroaniline is CN1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc([N+](=O)[O-])c(N)c4)ccc3c2)[nH]1.
What is the InChIKey of 5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-nitroaniline?
The InChIKey is BTFGQGLPALWJDL-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-28-10-2-3-23(28)24-26-14-21(27-24)19-7-6-15-11-16(4-5-17(15)12-19)18-8-9-22(29(30)31)20(25)13-18/h4-9,11-14,23H,2-3,10,25H2,1H3,(H,26,27)/t23-/m0/s1.
What are the key properties of 5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-nitroaniline?
5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-nitroaniline has a molecular weight of 413.48 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-nitroaniline is sourced from PubChem (CID 118244741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).