(2S,3aR,7aR)-1-[3-(2,4-dioxoquinazolin-1-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C20H23N3O5 — CID 125132531

IUPAC(2S,3aR,7aR)-1-[3-(2,4-dioxoquinazolin-1-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)CCn1c(=O)[nH]c(=O)c2ccccc21
InChIInChI=1S/C20H23N3O5/c24-17(23-14-7-3-1-5-12(14)11-16(23)19(26)27)9-10-22-15-8-4-2-6-13(15)18(25)21-20(22)28/h2,4,6,8,12,14,16H,1,3,5,7,9-11H2,(H,26,27)(H,21,25,28)/t12-,14-,16+/m1/s1
InChIKeyLYSRVALODPHGRW-XPKDYRNWSA-N
MW385.42 g/mol
LogP1.32
Rot. Bonds4

About (2S,3aR,7aR)-1-[3-(2,4-dioxoquinazolin-1-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aR,7aR)-1-[3-(2,4-dioxoquinazolin-1-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125132531) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is (2S,3aR,7aR)-1-[3-(2,4-dioxoquinazolin-1-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aR)-1-[3-(2,4-dioxoquinazolin-1-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125132531
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name(2S,3aR,7aR)-1-[3-(2,4-dioxoquinazolin-1-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)CCn1c(=O)[nH]c(=O)c2ccccc21
InChIInChI=1S/C20H23N3O5/c24-17(23-14-7-3-1-5-12(14)11-16(23)19(26)27)9-10-22-15-8-4-2-6-13(15)18(25)21-20(22)28/h2,4,6,8,12,14,16H,1,3,5,7,9-11H2,(H,26,27)(H,21,25,28)/t12-,14-,16+/m1/s1
InChIKeyLYSRVALODPHGRW-XPKDYRNWSA-N
XLogP1.32
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3aR,7aR)-1-[3-(2,4-dioxoquinazolin-1-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-1-[3-(2,4-dioxoquinazolin-1-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aR)-1-[3-(2,4-dioxoquinazolin-1-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125132531) is (2S,3aR,7aR)-1-[3-(2,4-dioxoquinazolin-1-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aR)-1-[3-(2,4-dioxoquinazolin-1-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aR)-1-[3-(2,4-dioxoquinazolin-1-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)CCn1c(=O)[nH]c(=O)c2ccccc21.
What is the InChIKey of (2S,3aR,7aR)-1-[3-(2,4-dioxoquinazolin-1-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is LYSRVALODPHGRW-XPKDYRNWSA-N. The full InChI is InChI=1S/C20H23N3O5/c24-17(23-14-7-3-1-5-12(14)11-16(23)19(26)27)9-10-22-15-8-4-2-6-13(15)18(25)21-20(22)28/h2,4,6,8,12,14,16H,1,3,5,7,9-11H2,(H,26,27)(H,21,25,28)/t12-,14-,16+/m1/s1.
What are the key properties of (2S,3aR,7aR)-1-[3-(2,4-dioxoquinazolin-1-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aR)-1-[3-(2,4-dioxoquinazolin-1-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 385.42 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-1-[3-(2,4-dioxoquinazolin-1-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125132531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).