methyl 2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonylamino)acetate

C16H18N2O3 — CID 16738667

IUPACmethyl 2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonylamino)acetate
SMILESCOC(=O)CNC(=O)C1Nc2ccccc2C2C=CCC12
InChIInChI=1S/C16H18N2O3/c1-21-14(19)9-17-16(20)15-12-7-4-6-10(12)11-5-2-3-8-13(11)18-15/h2-6,8,10,12,15,18H,7,9H2,1H3,(H,17,20)
InChIKeyACZIQRGQCDSAQU-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.43
Rot. Bonds3

About methyl 2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonylamino)acetate

methyl 2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonylamino)acetate (PubChem CID 16738667) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl 2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonylamino)acetate
PubChem CID16738667
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Namemethyl 2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonylamino)acetate
SMILESCOC(=O)CNC(=O)C1Nc2ccccc2C2C=CCC12
InChIInChI=1S/C16H18N2O3/c1-21-14(19)9-17-16(20)15-12-7-4-6-10(12)11-5-2-3-8-13(11)18-15/h2-6,8,10,12,15,18H,7,9H2,1H3,(H,17,20)
InChIKeyACZIQRGQCDSAQU-UHFFFAOYSA-N
XLogP1.43
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3a,4,5,9b-Tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 3124342
(4S)-N-[(3S)-2,6-dioxopiperidin-3-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
CID 137526050
N1-(2-methoxyethyl)-N2-(1-methyl-2-oxo-2,4,5,6-tetrahydro-1H-pyrrolo[3,2,1-ij]quinolin-8-yl)oxalamide
CID 16823228
2-(1-Carboxymethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-4-methyl-pentanoic acid methyl ester
CID 13500793
Methyl 2-(1'-hexyl-2-oxospiro[indole-3,4'-piperidine]-1-yl)acetate
CID 15982797
8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 3115075
Methyl 1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 2736972
N-(4-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxamide
CID 24696437
1,1-Dimethylethyl ((3S)-3-amino-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)acetate
CID 6350624
(3S)-N-[(2R)-4-methyl-1-(4-methylanilino)-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7583437
(3S)-N-[(2S)-4-methyl-1-oxo-1-{[4-(propan-2-yl)phenyl]amino}pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7631852
(3S)-N-[(2R)-1-oxo-1-{[4-(propan-2-yl)phenyl]amino}propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7631906

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonylamino)acetate?
The IUPAC name of methyl 2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonylamino)acetate (CID 16738667) is methyl 2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonylamino)acetate.
What is the SMILES notation for methyl 2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonylamino)acetate?
The canonical SMILES for methyl 2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonylamino)acetate is COC(=O)CNC(=O)C1Nc2ccccc2C2C=CCC12.
What is the InChIKey of methyl 2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonylamino)acetate?
The InChIKey is ACZIQRGQCDSAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-21-14(19)9-17-16(20)15-12-7-4-6-10(12)11-5-2-3-8-13(11)18-15/h2-6,8,10,12,15,18H,7,9H2,1H3,(H,17,20).
What are the key properties of methyl 2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonylamino)acetate?
methyl 2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonylamino)acetate has a molecular weight of 286.33 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonylamino)acetate is sourced from PubChem (CID 16738667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).