3-[[(3aR,4R,9bS)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid

C25H28N2O3 — CID 11895110

IUPAC3-[[(3aR,4R,9bS)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
SMILESCC(C)c1ccc([C@@H]2Nc3ccc(C(=O)NCCC(=O)O)cc3[C@H]3C=CC[C@H]32)cc1
InChIInChI=1S/C25H28N2O3/c1-15(2)16-6-8-17(9-7-16)24-20-5-3-4-19(20)21-14-18(10-11-22(21)27-24)25(30)26-13-12-23(28)29/h3-4,6-11,14-15,19-20,24,27H,5,12-13H2,1-2H3,(H,26,30)(H,28,29)/t19-,20+,24-/m0/s1
InChIKeyUTOVQTGYUDRRIQ-ROKPMTFOSA-N
MW404.51 g/mol
LogP4.84
Rot. Bonds6

About 3-[[(3aR,4R,9bS)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid

3-[[(3aR,4R,9bS)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid (PubChem CID 11895110) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-[[(3aR,4R,9bS)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(3aR,4R,9bS)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
PubChem CID11895110
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name3-[[(3aR,4R,9bS)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
SMILESCC(C)c1ccc([C@@H]2Nc3ccc(C(=O)NCCC(=O)O)cc3[C@H]3C=CC[C@H]32)cc1
InChIInChI=1S/C25H28N2O3/c1-15(2)16-6-8-17(9-7-16)24-20-5-3-4-19(20)21-14-18(10-11-22(21)27-24)25(30)26-13-12-23(28)29/h3-4,6-11,14-15,19-20,24,27H,5,12-13H2,1-2H3,(H,26,30)(H,28,29)/t19-,20+,24-/m0/s1
InChIKeyUTOVQTGYUDRRIQ-ROKPMTFOSA-N
XLogP4.84
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[(3aR,4R,9bS)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

N-ethyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17239175
3-[[(3aS,4S,9bR)-4-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
CID 99987687
3-[[(3aS,4R,9bS)-4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
CID 11895146
3-[[4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
CID 5297727
(3aR,4R,9bR)-4-(4-chlorophenyl)-N-(2-hydroxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 126386991
3-[[(3aR,4R,9bR)-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
CID 98400010
4-[(3aR,4R,9bR)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 6978826
3-[[(3aR,4S,9bS)-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
CID 11895116
N-ethyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17238179
4-[4-(dimethylamino)phenyl]-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17237345
N-(2-methoxyethyl)-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17244476
4-[4-(dimethylamino)phenyl]-N-(2-methoxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17237344

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aR,4R,9bS)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(3aR,4R,9bS)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid (CID 11895110) is 3-[[(3aR,4R,9bS)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(3aR,4R,9bS)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(3aR,4R,9bS)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid is CC(C)c1ccc([C@@H]2Nc3ccc(C(=O)NCCC(=O)O)cc3[C@H]3C=CC[C@H]32)cc1.
What is the InChIKey of 3-[[(3aR,4R,9bS)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid?
The InChIKey is UTOVQTGYUDRRIQ-ROKPMTFOSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-15(2)16-6-8-17(9-7-16)24-20-5-3-4-19(20)21-14-18(10-11-22(21)27-24)25(30)26-13-12-23(28)29/h3-4,6-11,14-15,19-20,24,27H,5,12-13H2,1-2H3,(H,26,30)(H,28,29)/t19-,20+,24-/m0/s1.
What are the key properties of 3-[[(3aR,4R,9bS)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid?
3-[[(3aR,4R,9bS)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid has a molecular weight of 404.51 g/mol, XLogP of 4.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aR,4R,9bS)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11895110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).