3-[4-[4-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-6-fluoro-7-hex-5-ynylquinolin-2-yl]phenyl]-N-methylpropan-1-amine

C32H39FN4 — CID 177173290

IUPAC3-[4-[4-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-6-fluoro-7-hex-5-ynylquinolin-2-yl]phenyl]-N-methylpropan-1-amine
SMILESC#CCCCCc1cc2nc(-c3ccc(CCCNC)cc3)cc(N3CC4CCNCC4C3)c2cc1F
InChIInChI=1S/C32H39FN4/c1-3-4-5-6-9-25-17-31-28(18-29(25)33)32(37-21-26-14-16-35-20-27(26)22-37)19-30(36-31)24-12-10-23(11-13-24)8-7-15-34-2/h1,10-13,17-19,26-27,34-35H,4-9,14-16,20-22H2,2H3
InChIKeyQQTNISCCHDKEHK-UHFFFAOYSA-N
MW498.69 g/mol
LogP5.58
Rot. Bonds10

About 3-[4-[4-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-6-fluoro-7-hex-5-ynylquinolin-2-yl]phenyl]-N-methylpropan-1-amine

3-[4-[4-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-6-fluoro-7-hex-5-ynylquinolin-2-yl]phenyl]-N-methylpropan-1-amine (PubChem CID 177173290) has the molecular formula C32H39FN4 and a molecular weight of 498.69 g/mol. Its IUPAC name is 3-[4-[4-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-6-fluoro-7-hex-5-ynylquinolin-2-yl]phenyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[4-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-6-fluoro-7-hex-5-ynylquinolin-2-yl]phenyl]-N-methylpropan-1-amine
PubChem CID177173290
Molecular FormulaC32H39FN4
Molecular Weight498.69 g/mol
Exact Mass498.32
IUPAC Name3-[4-[4-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-6-fluoro-7-hex-5-ynylquinolin-2-yl]phenyl]-N-methylpropan-1-amine
SMILESC#CCCCCc1cc2nc(-c3ccc(CCCNC)cc3)cc(N3CC4CCNCC4C3)c2cc1F
InChIInChI=1S/C32H39FN4/c1-3-4-5-6-9-25-17-31-28(18-29(25)33)32(37-21-26-14-16-35-20-27(26)22-37)19-30(36-31)24-12-10-23(11-13-24)8-7-15-34-2/h1,10-13,17-19,26-27,34-35H,4-9,14-16,20-22H2,2H3
InChIKeyQQTNISCCHDKEHK-UHFFFAOYSA-N
XLogP5.58
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.69
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[4-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-6-fluoro-7-hex-5-ynylquinolin-2-yl]phenyl]-N-methylpropan-1-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-6-fluoro-7-hex-5-ynylquinolin-2-yl]phenyl]-N-methylpropan-1-amine?
The IUPAC name of 3-[4-[4-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-6-fluoro-7-hex-5-ynylquinolin-2-yl]phenyl]-N-methylpropan-1-amine (CID 177173290) is 3-[4-[4-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-6-fluoro-7-hex-5-ynylquinolin-2-yl]phenyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[4-[4-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-6-fluoro-7-hex-5-ynylquinolin-2-yl]phenyl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[4-[4-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-6-fluoro-7-hex-5-ynylquinolin-2-yl]phenyl]-N-methylpropan-1-amine is C#CCCCCc1cc2nc(-c3ccc(CCCNC)cc3)cc(N3CC4CCNCC4C3)c2cc1F.
What is the InChIKey of 3-[4-[4-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-6-fluoro-7-hex-5-ynylquinolin-2-yl]phenyl]-N-methylpropan-1-amine?
The InChIKey is QQTNISCCHDKEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN4/c1-3-4-5-6-9-25-17-31-28(18-29(25)33)32(37-21-26-14-16-35-20-27(26)22-37)19-30(36-31)24-12-10-23(11-13-24)8-7-15-34-2/h1,10-13,17-19,26-27,34-35H,4-9,14-16,20-22H2,2H3.
What are the key properties of 3-[4-[4-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-6-fluoro-7-hex-5-ynylquinolin-2-yl]phenyl]-N-methylpropan-1-amine?
3-[4-[4-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-6-fluoro-7-hex-5-ynylquinolin-2-yl]phenyl]-N-methylpropan-1-amine has a molecular weight of 498.69 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-6-fluoro-7-hex-5-ynylquinolin-2-yl]phenyl]-N-methylpropan-1-amine is sourced from PubChem (CID 177173290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).