3-[4-[4-(3a-fluoro-4-methylidene-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl)-7-ethylquinolin-2-yl]phenyl]-N-methylpropan-1-amine;ethane

C31H41FN4 — CID 177173783

IUPAC3-[4-[4-(3a-fluoro-4-methylidene-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl)-7-ethylquinolin-2-yl]phenyl]-N-methylpropan-1-amine;ethane
SMILESC=C1NCCC2CN(c3cc(-c4ccc(CCCNC)cc4)nc4cc(CC)ccc34)CC12F.CC
InChIInChI=1S/C29H35FN4.C2H6/c1-4-21-9-12-25-27(16-21)33-26(23-10-7-22(8-11-23)6-5-14-31-3)17-28(25)34-18-24-13-15-32-20(2)29(24,30)19-34;1-2/h7-12,16-17,24,31-32H,2,4-6,13-15,18-19H2,1,3H3;1-2H3
InChIKeyYEFUJTTYIARLSO-UHFFFAOYSA-N
MW488.70 g/mol
LogP6.29
Rot. Bonds7

About 3-[4-[4-(3a-fluoro-4-methylidene-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl)-7-ethylquinolin-2-yl]phenyl]-N-methylpropan-1-amine;ethane

3-[4-[4-(3a-fluoro-4-methylidene-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl)-7-ethylquinolin-2-yl]phenyl]-N-methylpropan-1-amine;ethane (PubChem CID 177173783) has the molecular formula C31H41FN4 and a molecular weight of 488.70 g/mol. Its IUPAC name is 3-[4-[4-(3a-fluoro-4-methylidene-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl)-7-ethylquinolin-2-yl]phenyl]-N-methylpropan-1-amine;ethane.

Molecular Properties

Compound Name3-[4-[4-(3a-fluoro-4-methylidene-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl)-7-ethylquinolin-2-yl]phenyl]-N-methylpropan-1-amine;ethane
PubChem CID177173783
Molecular FormulaC31H41FN4
Molecular Weight488.70 g/mol
Exact Mass488.33
IUPAC Name3-[4-[4-(3a-fluoro-4-methylidene-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl)-7-ethylquinolin-2-yl]phenyl]-N-methylpropan-1-amine;ethane
SMILESC=C1NCCC2CN(c3cc(-c4ccc(CCCNC)cc4)nc4cc(CC)ccc34)CC12F.CC
InChIInChI=1S/C29H35FN4.C2H6/c1-4-21-9-12-25-27(16-21)33-26(23-10-7-22(8-11-23)6-5-14-31-3)17-28(25)34-18-24-13-15-32-20(2)29(24,30)19-34;1-2/h7-12,16-17,24,31-32H,2,4-6,13-15,18-19H2,1,3H3;1-2H3
InChIKeyYEFUJTTYIARLSO-UHFFFAOYSA-N
XLogP6.29
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.70
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
2-[4-(azetidin-3-ylmethyl)phenyl]-7-ethyl-4-pyrrolidin-1-ylquinoline;N-ethenylethanamine
CID 177174140
2-[7-methoxy-2-[4-[3-(methylamino)propoxy]phenyl]quinolin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one
CID 177173741
N-(cyclopropylmethyl)-7-ethyl-2-[4-[3-(pentylamino)propyl]phenyl]quinolin-4-amine;N-methylprop-1-en-2-amine
CID 177173845
5-[4-(2,9-diazaspiro[4.5]decan-2-yl)-7-ethylquinolin-2-yl]-N,N-dimethylpyridin-2-amine
CID 177173548
3-[4-(7-chloroquinolin-2-yl)phenyl]-N-methylpropan-1-amine
CID 177173639
(3S)-N-ethyl-1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidine-3-carboxamide
CID 177173980
2-[4-[4-(1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazin-6-yl)-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine
CID 177173813
2-[1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidin-3-yl]ethanamine
CID 177173642
3-(2-cyclopropyl-1-methylbenzimidazol-5-yl)-N-methylpropan-1-amine
CID 96674760
[1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidin-3-yl] N-methylcarbamate
CID 177173899
1-[[4-[4-(6-azaspiro[3.4]octan-6-yl)-7-methoxyquinolin-2-yl]phenoxy]methyl]-N-methylcyclopropan-1-amine;molecular hydrogen
CID 177173257

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3a-fluoro-4-methylidene-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl)-7-ethylquinolin-2-yl]phenyl]-N-methylpropan-1-amine;ethane?
The IUPAC name of 3-[4-[4-(3a-fluoro-4-methylidene-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl)-7-ethylquinolin-2-yl]phenyl]-N-methylpropan-1-amine;ethane (CID 177173783) is 3-[4-[4-(3a-fluoro-4-methylidene-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl)-7-ethylquinolin-2-yl]phenyl]-N-methylpropan-1-amine;ethane.
What is the SMILES notation for 3-[4-[4-(3a-fluoro-4-methylidene-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl)-7-ethylquinolin-2-yl]phenyl]-N-methylpropan-1-amine;ethane?
The canonical SMILES for 3-[4-[4-(3a-fluoro-4-methylidene-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl)-7-ethylquinolin-2-yl]phenyl]-N-methylpropan-1-amine;ethane is C=C1NCCC2CN(c3cc(-c4ccc(CCCNC)cc4)nc4cc(CC)ccc34)CC12F.CC.
What is the InChIKey of 3-[4-[4-(3a-fluoro-4-methylidene-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl)-7-ethylquinolin-2-yl]phenyl]-N-methylpropan-1-amine;ethane?
The InChIKey is YEFUJTTYIARLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4.C2H6/c1-4-21-9-12-25-27(16-21)33-26(23-10-7-22(8-11-23)6-5-14-31-3)17-28(25)34-18-24-13-15-32-20(2)29(24,30)19-34;1-2/h7-12,16-17,24,31-32H,2,4-6,13-15,18-19H2,1,3H3;1-2H3.
What are the key properties of 3-[4-[4-(3a-fluoro-4-methylidene-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl)-7-ethylquinolin-2-yl]phenyl]-N-methylpropan-1-amine;ethane?
3-[4-[4-(3a-fluoro-4-methylidene-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl)-7-ethylquinolin-2-yl]phenyl]-N-methylpropan-1-amine;ethane has a molecular weight of 488.70 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3a-fluoro-4-methylidene-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl)-7-ethylquinolin-2-yl]phenyl]-N-methylpropan-1-amine;ethane is sourced from PubChem (CID 177173783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).