(1R)-1-(nitromethyl)-3-phenyl-2-[(1S)-1-phenylethyl]-1H-isoquinoline

C24H22N2O2 — CID 102393345

IUPAC(1R)-1-(nitromethyl)-3-phenyl-2-[(1S)-1-phenylethyl]-1H-isoquinoline
SMILESC[C@@H](c1ccccc1)N1C(c2ccccc2)=Cc2ccccc2[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C24H22N2O2/c1-18(19-10-4-2-5-11-19)26-23(20-12-6-3-7-13-20)16-21-14-8-9-15-22(21)24(26)17-25(27)28/h2-16,18,24H,17H2,1H3/t18-,24-/m0/s1
InChIKeyWLQCILZNCWKZBI-UUOWRZLLSA-N
MW370.45 g/mol
LogP5.58
Rot. Bonds5

About (1R)-1-(nitromethyl)-3-phenyl-2-[(1S)-1-phenylethyl]-1H-isoquinoline

(1R)-1-(nitromethyl)-3-phenyl-2-[(1S)-1-phenylethyl]-1H-isoquinoline (PubChem CID 102393345) has the molecular formula C24H22N2O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is (1R)-1-(nitromethyl)-3-phenyl-2-[(1S)-1-phenylethyl]-1H-isoquinoline.

Molecular Properties

Compound Name(1R)-1-(nitromethyl)-3-phenyl-2-[(1S)-1-phenylethyl]-1H-isoquinoline
PubChem CID102393345
Molecular FormulaC24H22N2O2
Molecular Weight370.45 g/mol
Exact Mass370.17
IUPAC Name(1R)-1-(nitromethyl)-3-phenyl-2-[(1S)-1-phenylethyl]-1H-isoquinoline
SMILESC[C@@H](c1ccccc1)N1C(c2ccccc2)=Cc2ccccc2[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C24H22N2O2/c1-18(19-10-4-2-5-11-19)26-23(20-12-6-3-7-13-20)16-21-14-8-9-15-22(21)24(26)17-25(27)28/h2-16,18,24H,17H2,1H3/t18-,24-/m0/s1
InChIKeyWLQCILZNCWKZBI-UUOWRZLLSA-N
XLogP5.58
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(nitromethyl)-3-phenyl-2-[(1S)-1-phenylethyl]-1H-isoquinoline?
The IUPAC name of (1R)-1-(nitromethyl)-3-phenyl-2-[(1S)-1-phenylethyl]-1H-isoquinoline (CID 102393345) is (1R)-1-(nitromethyl)-3-phenyl-2-[(1S)-1-phenylethyl]-1H-isoquinoline.
What is the SMILES notation for (1R)-1-(nitromethyl)-3-phenyl-2-[(1S)-1-phenylethyl]-1H-isoquinoline?
The canonical SMILES for (1R)-1-(nitromethyl)-3-phenyl-2-[(1S)-1-phenylethyl]-1H-isoquinoline is C[C@@H](c1ccccc1)N1C(c2ccccc2)=Cc2ccccc2[C@@H]1C[N+](=O)[O-].
What is the InChIKey of (1R)-1-(nitromethyl)-3-phenyl-2-[(1S)-1-phenylethyl]-1H-isoquinoline?
The InChIKey is WLQCILZNCWKZBI-UUOWRZLLSA-N. The full InChI is InChI=1S/C24H22N2O2/c1-18(19-10-4-2-5-11-19)26-23(20-12-6-3-7-13-20)16-21-14-8-9-15-22(21)24(26)17-25(27)28/h2-16,18,24H,17H2,1H3/t18-,24-/m0/s1.
What are the key properties of (1R)-1-(nitromethyl)-3-phenyl-2-[(1S)-1-phenylethyl]-1H-isoquinoline?
(1R)-1-(nitromethyl)-3-phenyl-2-[(1S)-1-phenylethyl]-1H-isoquinoline has a molecular weight of 370.45 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(nitromethyl)-3-phenyl-2-[(1S)-1-phenylethyl]-1H-isoquinoline is sourced from PubChem (CID 102393345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).