1-[(2S,4S)-6-methoxy-2-phenanthren-9-yl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one

C28H26N2O2 — CID 71456666

IUPAC1-[(2S,4S)-6-methoxy-2-phenanthren-9-yl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
SMILESCOc1ccc2c(c1)[C@@H](N1CCCC1=O)C[C@@H](c1cc3ccccc3c3ccccc13)N2
InChIInChI=1S/C28H26N2O2/c1-32-19-12-13-25-24(16-19)27(30-14-6-11-28(30)31)17-26(29-25)23-15-18-7-2-3-8-20(18)21-9-4-5-10-22(21)23/h2-5,7-10,12-13,15-16,26-27,29H,6,11,14,17H2,1H3/t26-,27-/m0/s1
InChIKeyYQRADZHJGBFHSF-SVBPBHIXSA-N
MW422.53 g/mol
LogP6.22
Rot. Bonds3

About 1-[(2S,4S)-6-methoxy-2-phenanthren-9-yl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one

1-[(2S,4S)-6-methoxy-2-phenanthren-9-yl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one (PubChem CID 71456666) has the molecular formula C28H26N2O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[(2S,4S)-6-methoxy-2-phenanthren-9-yl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2S,4S)-6-methoxy-2-phenanthren-9-yl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
PubChem CID71456666
Molecular FormulaC28H26N2O2
Molecular Weight422.53 g/mol
Exact Mass422.20
IUPAC Name1-[(2S,4S)-6-methoxy-2-phenanthren-9-yl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
SMILESCOc1ccc2c(c1)[C@@H](N1CCCC1=O)C[C@@H](c1cc3ccccc3c3ccccc13)N2
InChIInChI=1S/C28H26N2O2/c1-32-19-12-13-25-24(16-19)27(30-14-6-11-28(30)31)17-26(29-25)23-15-18-7-2-3-8-20(18)21-9-4-5-10-22(21)23/h2-5,7-10,12-13,15-16,26-27,29H,6,11,14,17H2,1H3/t26-,27-/m0/s1
InChIKeyYQRADZHJGBFHSF-SVBPBHIXSA-N
XLogP6.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-6-methoxy-2-phenanthren-9-yl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(2S,4S)-6-methoxy-2-phenanthren-9-yl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one (CID 71456666) is 1-[(2S,4S)-6-methoxy-2-phenanthren-9-yl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(2S,4S)-6-methoxy-2-phenanthren-9-yl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(2S,4S)-6-methoxy-2-phenanthren-9-yl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one is COc1ccc2c(c1)[C@@H](N1CCCC1=O)C[C@@H](c1cc3ccccc3c3ccccc13)N2.
What is the InChIKey of 1-[(2S,4S)-6-methoxy-2-phenanthren-9-yl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one?
The InChIKey is YQRADZHJGBFHSF-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H26N2O2/c1-32-19-12-13-25-24(16-19)27(30-14-6-11-28(30)31)17-26(29-25)23-15-18-7-2-3-8-20(18)21-9-4-5-10-22(21)23/h2-5,7-10,12-13,15-16,26-27,29H,6,11,14,17H2,1H3/t26-,27-/m0/s1.
What are the key properties of 1-[(2S,4S)-6-methoxy-2-phenanthren-9-yl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one?
1-[(2S,4S)-6-methoxy-2-phenanthren-9-yl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one has a molecular weight of 422.53 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-6-methoxy-2-phenanthren-9-yl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 71456666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).