(2S)-5-oxo-1-[(2,3,6,7-tetramethoxyphenanthren-9-yl)methyl]pyrrolidine-2-carboxylic acid

C24H25NO7 — CID 12993326

IUPAC(2S)-5-oxo-1-[(2,3,6,7-tetramethoxyphenanthren-9-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc2cc(CN3C(=O)CC[C@H]3C(=O)O)c3cc(OC)c(OC)cc3c2cc1OC
InChIInChI=1S/C24H25NO7/c1-29-19-8-13-7-14(12-25-18(24(27)28)5-6-23(25)26)16-10-21(31-3)22(32-4)11-17(16)15(13)9-20(19)30-2/h7-11,18H,5-6,12H2,1-4H3,(H,27,28)/t18-/m0/s1
InChIKeyWHMYPWSOKGMCLN-SFHVURJKSA-N
MW439.46 g/mol
LogP3.60
Rot. Bonds7

About (2S)-5-oxo-1-[(2,3,6,7-tetramethoxyphenanthren-9-yl)methyl]pyrrolidine-2-carboxylic acid

(2S)-5-oxo-1-[(2,3,6,7-tetramethoxyphenanthren-9-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 12993326) has the molecular formula C24H25NO7 and a molecular weight of 439.46 g/mol. Its IUPAC name is (2S)-5-oxo-1-[(2,3,6,7-tetramethoxyphenanthren-9-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-oxo-1-[(2,3,6,7-tetramethoxyphenanthren-9-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID12993326
Molecular FormulaC24H25NO7
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Name(2S)-5-oxo-1-[(2,3,6,7-tetramethoxyphenanthren-9-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc2cc(CN3C(=O)CC[C@H]3C(=O)O)c3cc(OC)c(OC)cc3c2cc1OC
InChIInChI=1S/C24H25NO7/c1-29-19-8-13-7-14(12-25-18(24(27)28)5-6-23(25)26)16-10-21(31-3)22(32-4)11-17(16)15(13)9-20(19)30-2/h7-11,18H,5-6,12H2,1-4H3,(H,27,28)/t18-/m0/s1
InChIKeyWHMYPWSOKGMCLN-SFHVURJKSA-N
XLogP3.60
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-oxo-1-[(2,3,6,7-tetramethoxyphenanthren-9-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-5-oxo-1-[(2,3,6,7-tetramethoxyphenanthren-9-yl)methyl]pyrrolidine-2-carboxylic acid (CID 12993326) is (2S)-5-oxo-1-[(2,3,6,7-tetramethoxyphenanthren-9-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-5-oxo-1-[(2,3,6,7-tetramethoxyphenanthren-9-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-5-oxo-1-[(2,3,6,7-tetramethoxyphenanthren-9-yl)methyl]pyrrolidine-2-carboxylic acid is COc1cc2cc(CN3C(=O)CC[C@H]3C(=O)O)c3cc(OC)c(OC)cc3c2cc1OC.
What is the InChIKey of (2S)-5-oxo-1-[(2,3,6,7-tetramethoxyphenanthren-9-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WHMYPWSOKGMCLN-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25NO7/c1-29-19-8-13-7-14(12-25-18(24(27)28)5-6-23(25)26)16-10-21(31-3)22(32-4)11-17(16)15(13)9-20(19)30-2/h7-11,18H,5-6,12H2,1-4H3,(H,27,28)/t18-/m0/s1.
What are the key properties of (2S)-5-oxo-1-[(2,3,6,7-tetramethoxyphenanthren-9-yl)methyl]pyrrolidine-2-carboxylic acid?
(2S)-5-oxo-1-[(2,3,6,7-tetramethoxyphenanthren-9-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 439.46 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-oxo-1-[(2,3,6,7-tetramethoxyphenanthren-9-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 12993326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).