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

C27H33N5O2 — CID 154987923

IUPAC6-[6-[[(1R,5S)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide
SMILESCNC(=O)c1ccc2cc(-c3ccc(N(C)C4C[C@]5(C)CCC[C@](C)(C4)C5)nn3)c(O)cc2n1
InChIInChI=1S/C27H33N5O2/c1-26-10-5-11-27(2,16-26)15-18(14-26)32(4)24-9-8-20(30-31-24)19-12-17-6-7-21(25(34)28-3)29-22(17)13-23(19)33/h6-9,12-13,18,33H,5,10-11,14-16H2,1-4H3,(H,28,34)/t18?,26-,27+
InChIKeyBMRUZVWWINBFEL-YZNDILABSA-N
MW459.59 g/mol
LogP4.94
Rot. Bonds4

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

6-[6-[[(1R,5S)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide (PubChem CID 154987923) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 6-[6-[[(1R,5S)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-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]-7-hydroxy-N-methylquinoline-2-carboxamide
PubChem CID154987923
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name6-[6-[[(1R,5S)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide
SMILESCNC(=O)c1ccc2cc(-c3ccc(N(C)C4C[C@]5(C)CCC[C@](C)(C4)C5)nn3)c(O)cc2n1
InChIInChI=1S/C27H33N5O2/c1-26-10-5-11-27(2,16-26)15-18(14-26)32(4)24-9-8-20(30-31-24)19-12-17-6-7-21(25(34)28-3)29-22(17)13-23(19)33/h6-9,12-13,18,33H,5,10-11,14-16H2,1-4H3,(H,28,34)/t18?,26-,27+
InChIKeyBMRUZVWWINBFEL-YZNDILABSA-N
XLogP4.94
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-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]-7-hydroxy-N-methylquinoline-2-carboxamide (CID 154987923) is 6-[6-[[(1R,5S)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-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]-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]-7-hydroxy-N-methylquinoline-2-carboxamide is CNC(=O)c1ccc2cc(-c3ccc(N(C)C4C[C@]5(C)CCC[C@](C)(C4)C5)nn3)c(O)cc2n1.
What is the InChIKey of 6-[6-[[(1R,5S)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide?
The InChIKey is BMRUZVWWINBFEL-YZNDILABSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-26-10-5-11-27(2,16-26)15-18(14-26)32(4)24-9-8-20(30-31-24)19-12-17-6-7-21(25(34)28-3)29-22(17)13-23(19)33/h6-9,12-13,18,33H,5,10-11,14-16H2,1-4H3,(H,28,34)/t18?,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]-7-hydroxy-N-methylquinoline-2-carboxamide?
6-[6-[[(1R,5S)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 4.94, 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]-7-hydroxy-N-methylquinoline-2-carboxamide is sourced from PubChem (CID 154987923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).