6-[6-[[(1R,5S)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-7-hydroxy-N-methylquinoline-2-carboxamide

C27H32FN5O2 — CID 155407678

IUPAC6-[6-[[(1R,5S)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-7-hydroxy-N-methylquinoline-2-carboxamide
SMILESCNC(=O)c1nc2cc(O)c(-c3ccc(N(C)C4C[C@]5(C)CCC[C@](C)(C4)C5)nn3)cc2cc1F
InChIInChI=1S/C27H32FN5O2/c1-26-8-5-9-27(2,15-26)14-17(13-26)33(4)23-7-6-20(31-32-23)18-10-16-11-19(28)24(25(35)29-3)30-21(16)12-22(18)34/h6-7,10-12,17,34H,5,8-9,13-15H2,1-4H3,(H,29,35)/t17?,26-,27+
InChIKeyGXXLPRDMPNPZCI-HUHHWBTISA-N
MW477.58 g/mol
LogP5.08
Rot. Bonds4

About 6-[6-[[(1R,5S)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-7-hydroxy-N-methylquinoline-2-carboxamide

6-[6-[[(1R,5S)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-7-hydroxy-N-methylquinoline-2-carboxamide (PubChem CID 155407678) has the molecular formula C27H32FN5O2 and a molecular weight of 477.58 g/mol. Its IUPAC name is 6-[6-[[(1R,5S)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-7-hydroxy-N-methylquinoline-2-carboxamide.

Molecular Properties

Compound Name6-[6-[[(1R,5S)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-7-hydroxy-N-methylquinoline-2-carboxamide
PubChem CID155407678
Molecular FormulaC27H32FN5O2
Molecular Weight477.58 g/mol
Exact Mass477.25
IUPAC Name6-[6-[[(1R,5S)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-7-hydroxy-N-methylquinoline-2-carboxamide
SMILESCNC(=O)c1nc2cc(O)c(-c3ccc(N(C)C4C[C@]5(C)CCC[C@](C)(C4)C5)nn3)cc2cc1F
InChIInChI=1S/C27H32FN5O2/c1-26-8-5-9-27(2,15-26)14-17(13-26)33(4)23-7-6-20(31-32-23)18-10-16-11-19(28)24(25(35)29-3)30-21(16)12-22(18)34/h6-7,10-12,17,34H,5,8-9,13-15H2,1-4H3,(H,29,35)/t17?,26-,27+
InChIKeyGXXLPRDMPNPZCI-HUHHWBTISA-N
XLogP5.08
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[6-[[(1R,5S)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-7-hydroxy-N-methylquinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[[(1R,5S)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-7-hydroxy-N-methylquinoline-2-carboxamide?
The IUPAC name of 6-[6-[[(1R,5S)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-7-hydroxy-N-methylquinoline-2-carboxamide (CID 155407678) is 6-[6-[[(1R,5S)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-7-hydroxy-N-methylquinoline-2-carboxamide.
What is the SMILES notation for 6-[6-[[(1R,5S)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-7-hydroxy-N-methylquinoline-2-carboxamide?
The canonical SMILES for 6-[6-[[(1R,5S)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-7-hydroxy-N-methylquinoline-2-carboxamide is CNC(=O)c1nc2cc(O)c(-c3ccc(N(C)C4C[C@]5(C)CCC[C@](C)(C4)C5)nn3)cc2cc1F.
What is the InChIKey of 6-[6-[[(1R,5S)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-7-hydroxy-N-methylquinoline-2-carboxamide?
The InChIKey is GXXLPRDMPNPZCI-HUHHWBTISA-N. The full InChI is InChI=1S/C27H32FN5O2/c1-26-8-5-9-27(2,15-26)14-17(13-26)33(4)23-7-6-20(31-32-23)18-10-16-11-19(28)24(25(35)29-3)30-21(16)12-22(18)34/h6-7,10-12,17,34H,5,8-9,13-15H2,1-4H3,(H,29,35)/t17?,26-,27+.
What are the key properties of 6-[6-[[(1R,5S)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-7-hydroxy-N-methylquinoline-2-carboxamide?
6-[6-[[(1R,5S)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-7-hydroxy-N-methylquinoline-2-carboxamide has a molecular weight of 477.58 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[[(1R,5S)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-7-hydroxy-N-methylquinoline-2-carboxamide is sourced from PubChem (CID 155407678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).