4-[1-[1-(1,2-dihydroacenaphthylen-1-yl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid;ethane

C31H35N3O3 — CID 143769661

IUPAC4-[1-[1-(1,2-dihydroacenaphthylen-1-yl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid;ethane
SMILESCC.CC1CCC(CC(C)n2c(=O)c(C(=O)O)nc3ccccc32)N1C1Cc2cccc3cccc1c23
InChIInChI=1S/C29H29N3O3.C2H6/c1-17-13-14-21(31(17)25-16-20-9-5-7-19-8-6-10-22(25)26(19)20)15-18(2)32-24-12-4-3-11-23(24)30-27(28(32)33)29(34)35;1-2/h3-12,17-18,21,25H,13-16H2,1-2H3,(H,34,35);1-2H3
InChIKeyHOCZIYGGYXSKNO-UHFFFAOYSA-N
MW497.64 g/mol
LogP6.38
Rot. Bonds5

About 4-[1-[1-(1,2-dihydroacenaphthylen-1-yl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid;ethane

4-[1-[1-(1,2-dihydroacenaphthylen-1-yl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid;ethane (PubChem CID 143769661) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is 4-[1-[1-(1,2-dihydroacenaphthylen-1-yl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid;ethane.

Molecular Properties

Compound Name4-[1-[1-(1,2-dihydroacenaphthylen-1-yl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid;ethane
PubChem CID143769661
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name4-[1-[1-(1,2-dihydroacenaphthylen-1-yl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid;ethane
SMILESCC.CC1CCC(CC(C)n2c(=O)c(C(=O)O)nc3ccccc32)N1C1Cc2cccc3cccc1c23
InChIInChI=1S/C29H29N3O3.C2H6/c1-17-13-14-21(31(17)25-16-20-9-5-7-19-8-6-10-22(25)26(19)20)15-18(2)32-24-12-4-3-11-23(24)30-27(28(32)33)29(34)35;1-2/h3-12,17-18,21,25H,13-16H2,1-2H3,(H,34,35);1-2H3
InChIKeyHOCZIYGGYXSKNO-UHFFFAOYSA-N
XLogP6.38
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(1,2-dihydroacenaphthylen-1-yl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid;ethane?
The IUPAC name of 4-[1-[1-(1,2-dihydroacenaphthylen-1-yl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid;ethane (CID 143769661) is 4-[1-[1-(1,2-dihydroacenaphthylen-1-yl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid;ethane.
What is the SMILES notation for 4-[1-[1-(1,2-dihydroacenaphthylen-1-yl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid;ethane?
The canonical SMILES for 4-[1-[1-(1,2-dihydroacenaphthylen-1-yl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid;ethane is CC.CC1CCC(CC(C)n2c(=O)c(C(=O)O)nc3ccccc32)N1C1Cc2cccc3cccc1c23.
What is the InChIKey of 4-[1-[1-(1,2-dihydroacenaphthylen-1-yl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid;ethane?
The InChIKey is HOCZIYGGYXSKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3.C2H6/c1-17-13-14-21(31(17)25-16-20-9-5-7-19-8-6-10-22(25)26(19)20)15-18(2)32-24-12-4-3-11-23(24)30-27(28(32)33)29(34)35;1-2/h3-12,17-18,21,25H,13-16H2,1-2H3,(H,34,35);1-2H3.
What are the key properties of 4-[1-[1-(1,2-dihydroacenaphthylen-1-yl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid;ethane?
4-[1-[1-(1,2-dihydroacenaphthylen-1-yl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid;ethane has a molecular weight of 497.64 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(1,2-dihydroacenaphthylen-1-yl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid;ethane is sourced from PubChem (CID 143769661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).