8-fluoro-N-[3-[(5-methylpiperidin-2-yl)amino]propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide

C19H35FN4O — CID 176596675

IUPAC8-fluoro-N-[3-[(5-methylpiperidin-2-yl)amino]propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
SMILESCC1CCC(NCCCNC(=O)C2CCC3CCCC(F)C3N2)NC1
InChIInChI=1S/C19H35FN4O/c1-13-6-9-17(23-12-13)21-10-3-11-22-19(25)16-8-7-14-4-2-5-15(20)18(14)24-16/h13-18,21,23-24H,2-12H2,1H3,(H,22,25)
InChIKeyXEPBRUZWBBOVNS-UHFFFAOYSA-N
MW354.51 g/mol
LogP1.69
Rot. Bonds6

About 8-fluoro-N-[3-[(5-methylpiperidin-2-yl)amino]propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide

8-fluoro-N-[3-[(5-methylpiperidin-2-yl)amino]propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide (PubChem CID 176596675) has the molecular formula C19H35FN4O and a molecular weight of 354.51 g/mol. Its IUPAC name is 8-fluoro-N-[3-[(5-methylpiperidin-2-yl)amino]propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide.

Molecular Properties

Compound Name8-fluoro-N-[3-[(5-methylpiperidin-2-yl)amino]propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
PubChem CID176596675
Molecular FormulaC19H35FN4O
Molecular Weight354.51 g/mol
Exact Mass354.28
IUPAC Name8-fluoro-N-[3-[(5-methylpiperidin-2-yl)amino]propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
SMILESCC1CCC(NCCCNC(=O)C2CCC3CCCC(F)C3N2)NC1
InChIInChI=1S/C19H35FN4O/c1-13-6-9-17(23-12-13)21-10-3-11-22-19(25)16-8-7-14-4-2-5-15(20)18(14)24-16/h13-18,21,23-24H,2-12H2,1H3,(H,22,25)
InChIKeyXEPBRUZWBBOVNS-UHFFFAOYSA-N
XLogP1.69
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.51
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-[3-[(5-methylpiperidin-2-yl)amino]propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide?
The IUPAC name of 8-fluoro-N-[3-[(5-methylpiperidin-2-yl)amino]propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide (CID 176596675) is 8-fluoro-N-[3-[(5-methylpiperidin-2-yl)amino]propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide.
What is the SMILES notation for 8-fluoro-N-[3-[(5-methylpiperidin-2-yl)amino]propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide?
The canonical SMILES for 8-fluoro-N-[3-[(5-methylpiperidin-2-yl)amino]propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide is CC1CCC(NCCCNC(=O)C2CCC3CCCC(F)C3N2)NC1.
What is the InChIKey of 8-fluoro-N-[3-[(5-methylpiperidin-2-yl)amino]propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide?
The InChIKey is XEPBRUZWBBOVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35FN4O/c1-13-6-9-17(23-12-13)21-10-3-11-22-19(25)16-8-7-14-4-2-5-15(20)18(14)24-16/h13-18,21,23-24H,2-12H2,1H3,(H,22,25).
What are the key properties of 8-fluoro-N-[3-[(5-methylpiperidin-2-yl)amino]propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide?
8-fluoro-N-[3-[(5-methylpiperidin-2-yl)amino]propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide has a molecular weight of 354.51 g/mol, XLogP of 1.69, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-[3-[(5-methylpiperidin-2-yl)amino]propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide is sourced from PubChem (CID 176596675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).