trans-(1S,3S)-3-N-(6-fluoro-4-methylquinolin-2-yl)-1-N-[(1-methylindol-3-yl)methyl]cyclopentane-1,3-diamine

C25H27FN4 — CID 69438703

IUPACtrans-(1S,3S)-3-N-(6-fluoro-4-methylquinolin-2-yl)-1-N-[(1-methylindol-3-yl)methyl]cyclopentane-1,3-diamine
SMILESCc1cc(N[C@H]2CC[C@H](NCc3cn(C)c4ccccc34)C2)nc2ccc(F)cc12
InChIInChI=1S/C25H27FN4/c1-16-11-25(29-23-10-7-18(26)12-22(16)23)28-20-9-8-19(13-20)27-14-17-15-30(2)24-6-4-3-5-21(17)24/h3-7,10-12,15,19-20,27H,8-9,13-14H2,1-2H3,(H,28,29)/t19-,20-/m0/s1
InChIKeyDGWHAAMWYLXSHP-PMACEKPBSA-N
MW402.52 g/mol
LogP5.30
Rot. Bonds5

About trans-(1S,3S)-3-N-(6-fluoro-4-methylquinolin-2-yl)-1-N-[(1-methylindol-3-yl)methyl]cyclopentane-1,3-diamine

trans-(1S,3S)-3-N-(6-fluoro-4-methylquinolin-2-yl)-1-N-[(1-methylindol-3-yl)methyl]cyclopentane-1,3-diamine (PubChem CID 69438703) has the molecular formula C25H27FN4 and a molecular weight of 402.52 g/mol. Its IUPAC name is trans-(1S,3S)-3-N-(6-fluoro-4-methylquinolin-2-yl)-1-N-[(1-methylindol-3-yl)methyl]cyclopentane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1S,3S)-3-N-(6-fluoro-4-methylquinolin-2-yl)-1-N-[(1-methylindol-3-yl)methyl]cyclopentane-1,3-diamine
PubChem CID69438703
Molecular FormulaC25H27FN4
Molecular Weight402.52 g/mol
Exact Mass402.22
IUPAC Nametrans-(1S,3S)-3-N-(6-fluoro-4-methylquinolin-2-yl)-1-N-[(1-methylindol-3-yl)methyl]cyclopentane-1,3-diamine
SMILESCc1cc(N[C@H]2CC[C@H](NCc3cn(C)c4ccccc34)C2)nc2ccc(F)cc12
InChIInChI=1S/C25H27FN4/c1-16-11-25(29-23-10-7-18(26)12-22(16)23)28-20-9-8-19(13-20)27-14-17-15-30(2)24-6-4-3-5-21(17)24/h3-7,10-12,15,19-20,27H,8-9,13-14H2,1-2H3,(H,28,29)/t19-,20-/m0/s1
InChIKeyDGWHAAMWYLXSHP-PMACEKPBSA-N
XLogP5.30
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-N-(6-fluoro-4-methylquinolin-2-yl)-1-N-[(1-methylindol-3-yl)methyl]cyclopentane-1,3-diamine?
The IUPAC name of trans-(1S,3S)-3-N-(6-fluoro-4-methylquinolin-2-yl)-1-N-[(1-methylindol-3-yl)methyl]cyclopentane-1,3-diamine (CID 69438703) is trans-(1S,3S)-3-N-(6-fluoro-4-methylquinolin-2-yl)-1-N-[(1-methylindol-3-yl)methyl]cyclopentane-1,3-diamine.
What is the SMILES notation for trans-(1S,3S)-3-N-(6-fluoro-4-methylquinolin-2-yl)-1-N-[(1-methylindol-3-yl)methyl]cyclopentane-1,3-diamine?
The canonical SMILES for trans-(1S,3S)-3-N-(6-fluoro-4-methylquinolin-2-yl)-1-N-[(1-methylindol-3-yl)methyl]cyclopentane-1,3-diamine is Cc1cc(N[C@H]2CC[C@H](NCc3cn(C)c4ccccc34)C2)nc2ccc(F)cc12.
What is the InChIKey of trans-(1S,3S)-3-N-(6-fluoro-4-methylquinolin-2-yl)-1-N-[(1-methylindol-3-yl)methyl]cyclopentane-1,3-diamine?
The InChIKey is DGWHAAMWYLXSHP-PMACEKPBSA-N. The full InChI is InChI=1S/C25H27FN4/c1-16-11-25(29-23-10-7-18(26)12-22(16)23)28-20-9-8-19(13-20)27-14-17-15-30(2)24-6-4-3-5-21(17)24/h3-7,10-12,15,19-20,27H,8-9,13-14H2,1-2H3,(H,28,29)/t19-,20-/m0/s1.
What are the key properties of trans-(1S,3S)-3-N-(6-fluoro-4-methylquinolin-2-yl)-1-N-[(1-methylindol-3-yl)methyl]cyclopentane-1,3-diamine?
trans-(1S,3S)-3-N-(6-fluoro-4-methylquinolin-2-yl)-1-N-[(1-methylindol-3-yl)methyl]cyclopentane-1,3-diamine has a molecular weight of 402.52 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-N-(6-fluoro-4-methylquinolin-2-yl)-1-N-[(1-methylindol-3-yl)methyl]cyclopentane-1,3-diamine is sourced from PubChem (CID 69438703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).