(6S)-6-tert-butyl-9-(2-cyclopropylethynyl)-10-(hydroxymethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C24H25NO4 — CID 153294670

IUPAC(6S)-6-tert-butyl-9-(2-cyclopropylethynyl)-10-(hydroxymethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCC(C)(C)[C@@H]1Cc2cc(C#CC3CC3)c(CO)cc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C24H25NO4/c1-24(2,3)22-10-16-8-15(7-6-14-4-5-14)17(13-26)9-18(16)20-11-21(27)19(23(28)29)12-25(20)22/h8-9,11-12,14,22,26H,4-5,10,13H2,1-3H3,(H,28,29)/t22-/m0/s1
InChIKeyCNNPAFCCOBWZDU-QFIPXVFZSA-N
MW391.47 g/mol
LogP3.61
Rot. Bonds2

About (6S)-6-tert-butyl-9-(2-cyclopropylethynyl)-10-(hydroxymethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

(6S)-6-tert-butyl-9-(2-cyclopropylethynyl)-10-(hydroxymethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 153294670) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is (6S)-6-tert-butyl-9-(2-cyclopropylethynyl)-10-(hydroxymethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name(6S)-6-tert-butyl-9-(2-cyclopropylethynyl)-10-(hydroxymethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID153294670
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name(6S)-6-tert-butyl-9-(2-cyclopropylethynyl)-10-(hydroxymethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCC(C)(C)[C@@H]1Cc2cc(C#CC3CC3)c(CO)cc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C24H25NO4/c1-24(2,3)22-10-16-8-15(7-6-14-4-5-14)17(13-26)9-18(16)20-11-21(27)19(23(28)29)12-25(20)22/h8-9,11-12,14,22,26H,4-5,10,13H2,1-3H3,(H,28,29)/t22-/m0/s1
InChIKeyCNNPAFCCOBWZDU-QFIPXVFZSA-N
XLogP3.61
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6S)-6-tert-butyl-9-(2-cyclopropylethynyl)-10-(hydroxymethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-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

18-tert-butyl-6-methyl-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid
CID 146918129
(6R)-6-tert-butyl-9-(6-hydroxyhexoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261849
6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;hydrochloride
CID 142732991
(6R)-9-(8-aminooctoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(6S)-9-(8-aminooctoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;dihydrochloride
CID 161258201
18-tert-butyl-6-hydroxy-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid;ethyl 18-tert-butyl-6-hydroxy-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylate
CID 157075504
6-tert-butyl-9-(2,5-dimethylpyrazol-3-yl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 142400981
6-tert-butyl-10-methoxy-9-(3-methylsulfonylpropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251799
6-tert-butyl-9-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 156689957
6-tert-butyl-10-methoxy-9-(4-nitro-4-oxobutoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 144895159
6-tert-butyl-10-(4-fluorophenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328831
6-tert-butyl-10-(4-cyclopropyloxyphenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328964
(6S)-6-tert-butyl-13-cyclononyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid
CID 139342123

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-9-(2-cyclopropylethynyl)-10-(hydroxymethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of (6S)-6-tert-butyl-9-(2-cyclopropylethynyl)-10-(hydroxymethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 153294670) is (6S)-6-tert-butyl-9-(2-cyclopropylethynyl)-10-(hydroxymethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for (6S)-6-tert-butyl-9-(2-cyclopropylethynyl)-10-(hydroxymethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for (6S)-6-tert-butyl-9-(2-cyclopropylethynyl)-10-(hydroxymethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is CC(C)(C)[C@@H]1Cc2cc(C#CC3CC3)c(CO)cc2-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of (6S)-6-tert-butyl-9-(2-cyclopropylethynyl)-10-(hydroxymethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is CNNPAFCCOBWZDU-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25NO4/c1-24(2,3)22-10-16-8-15(7-6-14-4-5-14)17(13-26)9-18(16)20-11-21(27)19(23(28)29)12-25(20)22/h8-9,11-12,14,22,26H,4-5,10,13H2,1-3H3,(H,28,29)/t22-/m0/s1.
What are the key properties of (6S)-6-tert-butyl-9-(2-cyclopropylethynyl)-10-(hydroxymethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
(6S)-6-tert-butyl-9-(2-cyclopropylethynyl)-10-(hydroxymethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 391.47 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-9-(2-cyclopropylethynyl)-10-(hydroxymethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 153294670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).