2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-(6-prop-1-ynyl-3-pyridinyl)butan-2-one;6-bromopyridin-3-amine;prop-1-yne;6-prop-1-ynylpyridin-3-amine

C65H67BrClF2N7O2 — CID 158569282

IUPAC2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-(6-prop-1-ynyl-3-pyridinyl)butan-2-one;6-bromopyridin-3-amine;prop-1-yne;6-prop-1-ynylpyridin-3-amine
SMILESC#CC.CC#Cc1ccc(CC(=O)C(C)C2C[C@H]3CC(c4ccnc5ccc(F)cc45)C[C@H]3C2)cn1.CC#Cc1ccc(N)cn1.CC(C(=O)Cl)C1C[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@H]2C1.Nc1ccc(Br)nc1
InChIInChI=1S/C29H29FN2O.C20H21ClFNO.C8H8N2.C5H5BrN2.C3H4/c1-3-4-25-7-5-19(17-32-25)11-29(33)18(2)20-12-21-14-23(15-22(21)13-20)26-9-10-31-28-8-6-24(30)16-27(26)28;1-11(20(21)24)12-6-13-8-15(9-14(13)7-12)17-4-5-23-19-3-2-16(22)10-18(17)19;1-2-3-8-5-4-7(9)6-10-8;6-5-2-1-4(7)3-8-5;1-3-2/h5-10,16-18,20-23H,11-15H2,1-2H3;2-5,10-15H,6-9H2,1H3;4-6H,9H2,1H3;1-3H,7H2;1H,2H3/t18?,20?,21-,22+,23?;11?,12?,13-,14+,15?;;;
InChIKeyHRWOMUYIRPYDEB-XMJDMFELSA-N
MW1131.65 g/mol
LogP14.50
Rot. Bonds8

About 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-(6-prop-1-ynyl-3-pyridinyl)butan-2-one;6-bromopyridin-3-amine;prop-1-yne;6-prop-1-ynylpyridin-3-amine

2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-(6-prop-1-ynyl-3-pyridinyl)butan-2-one;6-bromopyridin-3-amine;prop-1-yne;6-prop-1-ynylpyridin-3-amine (PubChem CID 158569282) has the molecular formula C65H67BrClF2N7O2 and a molecular weight of 1131.65 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-(6-prop-1-ynyl-3-pyridinyl)butan-2-one;6-bromopyridin-3-amine;prop-1-yne;6-prop-1-ynylpyridin-3-amine.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-(6-prop-1-ynyl-3-pyridinyl)butan-2-one;6-bromopyridin-3-amine;prop-1-yne;6-prop-1-ynylpyridin-3-amine
PubChem CID158569282
Molecular FormulaC65H67BrClF2N7O2
Molecular Weight1131.65 g/mol
Exact Mass1129.42
IUPAC Name2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-(6-prop-1-ynyl-3-pyridinyl)butan-2-one;6-bromopyridin-3-amine;prop-1-yne;6-prop-1-ynylpyridin-3-amine
SMILESC#CC.CC#Cc1ccc(CC(=O)C(C)C2C[C@H]3CC(c4ccnc5ccc(F)cc45)C[C@H]3C2)cn1.CC#Cc1ccc(N)cn1.CC(C(=O)Cl)C1C[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@H]2C1.Nc1ccc(Br)nc1
InChIInChI=1S/C29H29FN2O.C20H21ClFNO.C8H8N2.C5H5BrN2.C3H4/c1-3-4-25-7-5-19(17-32-25)11-29(33)18(2)20-12-21-14-23(15-22(21)13-20)26-9-10-31-28-8-6-24(30)16-27(26)28;1-11(20(21)24)12-6-13-8-15(9-14(13)7-12)17-4-5-23-19-3-2-16(22)10-18(17)19;1-2-3-8-5-4-7(9)6-10-8;6-5-2-1-4(7)3-8-5;1-3-2/h5-10,16-18,20-23H,11-15H2,1-2H3;2-5,10-15H,6-9H2,1H3;4-6H,9H2,1H3;1-3H,7H2;1H,2H3/t18?,20?,21-,22+,23?;11?,12?,13-,14+,15?;;;
InChIKeyHRWOMUYIRPYDEB-XMJDMFELSA-N
XLogP14.50
TPSA150.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.65
LogP ≤ 514.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-(6-prop-1-ynyl-3-pyridinyl)butan-2-one;6-bromopyridin-3-amine;prop-1-yne;6-prop-1-ynylpyridin-3-amine with MolForge

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Related Compounds

2-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-prop-1-ynyl-3-pyridinyl)propanamide
CID 155016477
5-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-hydroxy-2-oxopropyl]pyridine-2-carbonitrile
CID 158344348
6-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxobutyl]pyridine-3-carbonitrile;2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;6-aminopyridine-3-carbonitrile
CID 158852110
ethyl 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate
CID 155016691
methyl (2R)-2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate
CID 155016560
3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-amino-1-(6-ethynyl-3-pyridinyl)butan-2-one
CID 159379240
2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide
CID 147503377
2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chlorophenyl)propanamide
CID 155016317
2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 155016575
(2R)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide
CID 146266914
2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide;(2S)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide;(2R)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide;2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide
CID 161361633
3-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-(5-chloro-2-pyridinyl)-4-hydroxybutan-2-one;3-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-(6-chloro-3-pyridinyl)-4-hydroxybutan-2-one;3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-(5-ethynyl-2-pyridinyl)-4-hydroxybutan-2-one;3-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-(6-ethynyl-3-pyridinyl)-3-hydroxybutan-2-one;3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-(6-ethynyl-3-pyridinyl)-4-hydroxybutan-2-one;5-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-hydroxy-2-oxobutyl]pyridine-2-carbonitrile;6-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-hydroxy-2-oxobutyl]pyridine-3-carbonitrile
CID 163965518

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-(6-prop-1-ynyl-3-pyridinyl)butan-2-one;6-bromopyridin-3-amine;prop-1-yne;6-prop-1-ynylpyridin-3-amine?
The IUPAC name of 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-(6-prop-1-ynyl-3-pyridinyl)butan-2-one;6-bromopyridin-3-amine;prop-1-yne;6-prop-1-ynylpyridin-3-amine (CID 158569282) is 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-(6-prop-1-ynyl-3-pyridinyl)butan-2-one;6-bromopyridin-3-amine;prop-1-yne;6-prop-1-ynylpyridin-3-amine.
What is the SMILES notation for 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-(6-prop-1-ynyl-3-pyridinyl)butan-2-one;6-bromopyridin-3-amine;prop-1-yne;6-prop-1-ynylpyridin-3-amine?
The canonical SMILES for 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-(6-prop-1-ynyl-3-pyridinyl)butan-2-one;6-bromopyridin-3-amine;prop-1-yne;6-prop-1-ynylpyridin-3-amine is C#CC.CC#Cc1ccc(CC(=O)C(C)C2C[C@H]3CC(c4ccnc5ccc(F)cc45)C[C@H]3C2)cn1.CC#Cc1ccc(N)cn1.CC(C(=O)Cl)C1C[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@H]2C1.Nc1ccc(Br)nc1.
What is the InChIKey of 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-(6-prop-1-ynyl-3-pyridinyl)butan-2-one;6-bromopyridin-3-amine;prop-1-yne;6-prop-1-ynylpyridin-3-amine?
The InChIKey is HRWOMUYIRPYDEB-XMJDMFELSA-N. The full InChI is InChI=1S/C29H29FN2O.C20H21ClFNO.C8H8N2.C5H5BrN2.C3H4/c1-3-4-25-7-5-19(17-32-25)11-29(33)18(2)20-12-21-14-23(15-22(21)13-20)26-9-10-31-28-8-6-24(30)16-27(26)28;1-11(20(21)24)12-6-13-8-15(9-14(13)7-12)17-4-5-23-19-3-2-16(22)10-18(17)19;1-2-3-8-5-4-7(9)6-10-8;6-5-2-1-4(7)3-8-5;1-3-2/h5-10,16-18,20-23H,11-15H2,1-2H3;2-5,10-15H,6-9H2,1H3;4-6H,9H2,1H3;1-3H,7H2;1H,2H3/t18?,20?,21-,22+,23?;11?,12?,13-,14+,15?;;;.
What are the key properties of 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-(6-prop-1-ynyl-3-pyridinyl)butan-2-one;6-bromopyridin-3-amine;prop-1-yne;6-prop-1-ynylpyridin-3-amine?
2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-(6-prop-1-ynyl-3-pyridinyl)butan-2-one;6-bromopyridin-3-amine;prop-1-yne;6-prop-1-ynylpyridin-3-amine has a molecular weight of 1131.65 g/mol, XLogP of 14.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-(6-prop-1-ynyl-3-pyridinyl)butan-2-one;6-bromopyridin-3-amine;prop-1-yne;6-prop-1-ynylpyridin-3-amine is sourced from PubChem (CID 158569282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).