2-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]anilino]-5-nitrobenzoic acid

C24H29N3O4 — CID 44570864

IUPAC2-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]anilino]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1Nc1ccc(CCN2CCC3CCCCC3C2)cc1
InChIInChI=1S/C24H29N3O4/c28-24(29)22-15-21(27(30)31)9-10-23(22)25-20-7-5-17(6-8-20)11-13-26-14-12-18-3-1-2-4-19(18)16-26/h5-10,15,18-19,25H,1-4,11-14,16H2,(H,28,29)
InChIKeyPQZJCZJMUZVPSP-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.09
Rot. Bonds7

About 2-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]anilino]-5-nitrobenzoic acid

2-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]anilino]-5-nitrobenzoic acid (PubChem CID 44570864) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 2-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]anilino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]anilino]-5-nitrobenzoic acid
PubChem CID44570864
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name2-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]anilino]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1Nc1ccc(CCN2CCC3CCCCC3C2)cc1
InChIInChI=1S/C24H29N3O4/c28-24(29)22-15-21(27(30)31)9-10-23(22)25-20-7-5-17(6-8-20)11-13-26-14-12-18-3-1-2-4-19(18)16-26/h5-10,15,18-19,25H,1-4,11-14,16H2,(H,28,29)
InChIKeyPQZJCZJMUZVPSP-UHFFFAOYSA-N
XLogP5.09
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]anilino]-5-nitrobenzoic acid?
The IUPAC name of 2-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]anilino]-5-nitrobenzoic acid (CID 44570864) is 2-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]anilino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]anilino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]anilino]-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1Nc1ccc(CCN2CCC3CCCCC3C2)cc1.
What is the InChIKey of 2-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]anilino]-5-nitrobenzoic acid?
The InChIKey is PQZJCZJMUZVPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c28-24(29)22-15-21(27(30)31)9-10-23(22)25-20-7-5-17(6-8-20)11-13-26-14-12-18-3-1-2-4-19(18)16-26/h5-10,15,18-19,25H,1-4,11-14,16H2,(H,28,29).
What are the key properties of 2-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]anilino]-5-nitrobenzoic acid?
2-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]anilino]-5-nitrobenzoic acid has a molecular weight of 423.51 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]anilino]-5-nitrobenzoic acid is sourced from PubChem (CID 44570864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).