1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid

C19H25N3O5 — CID 141114372

IUPAC1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C2C=C(C(=O)O)C(=O)N3C=CC=CC23)CC1
InChIInChI=1S/C19H25N3O5/c1-19(2,3)27-18(26)21-10-8-20(9-11-21)15-12-13(17(24)25)16(23)22-7-5-4-6-14(15)22/h4-7,12,14-15H,8-11H2,1-3H3,(H,24,25)
InChIKeyJQCVLEDWOJJDBK-UHFFFAOYSA-N
MW375.43 g/mol
LogP1.21
Rot. Bonds2

About 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid

1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid (PubChem CID 141114372) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid
PubChem CID141114372
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C2C=C(C(=O)O)C(=O)N3C=CC=CC23)CC1
InChIInChI=1S/C19H25N3O5/c1-19(2,3)27-18(26)21-10-8-20(9-11-21)15-12-13(17(24)25)16(23)22-7-5-4-6-14(15)22/h4-7,12,14-15H,8-11H2,1-3H3,(H,24,25)
InChIKeyJQCVLEDWOJJDBK-UHFFFAOYSA-N
XLogP1.21
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(2-hydroxycyclopentyl)piperazine-1-carboxylate
CID 82123805
tert-butyl 4-(2-hydroxycyclohexyl)-1,4-diazepane-1-carboxylate
CID 115772291
tert-butyl 4-[(1S)-3-cyanocyclopent-2-en-1-yl]piperazine-1-carboxylate
CID 118685810
tert-butyl 4-(6-methyl-4H-azepin-4-yl)piperazine-1-carboxylate
CID 129171722
tert-butyl 4-[(1R)-3-methoxycyclopent-2-en-1-yl]piperazine-1-carboxylate
CID 153468131
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584
tert-butyl 4-[(1S)-2,2-difluorocyclobutyl]piperazine-1-carboxylate
CID 135284315
tert-butyl 4-alumanyl-1,4-diazepane-1-carboxylate
CID 154554278
4-[(3R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 125117410
2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 135346608
tert-butyl 4-[(1R,2R)-2-aminocyclopentyl]piperazine-1-carboxylate
CID 129462828

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid?
The IUPAC name of 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid (CID 141114372) is 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid?
The canonical SMILES for 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCN(C2C=C(C(=O)O)C(=O)N3C=CC=CC23)CC1.
What is the InChIKey of 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid?
The InChIKey is JQCVLEDWOJJDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-19(2,3)27-18(26)21-10-8-20(9-11-21)15-12-13(17(24)25)16(23)22-7-5-4-6-14(15)22/h4-7,12,14-15H,8-11H2,1-3H3,(H,24,25).
What are the key properties of 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid?
1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid has a molecular weight of 375.43 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid is sourced from PubChem (CID 141114372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).