7-hydroxy-N-methyl-6-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]quinoline-2-carboxamide

C27H35N5O2 — CID 155041179

IUPAC7-hydroxy-N-methyl-6-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]quinoline-2-carboxamide
SMILESCCC[C@]1(C)CCCC[C@H](N(C)c2ccc(-c3cc4ccc(C(=O)NC)nc4cc3O)nn2)C1
InChIInChI=1S/C27H35N5O2/c1-5-13-27(2)14-7-6-8-19(17-27)32(4)25-12-11-21(30-31-25)20-15-18-9-10-22(26(34)28-3)29-23(18)16-24(20)33/h9-12,15-16,19,33H,5-8,13-14,17H2,1-4H3,(H,28,34)/t19-,27+/m0/s1
InChIKeySZBFKHBONWYFPF-UZTOHYMASA-N
MW461.61 g/mol
LogP5.33
Rot. Bonds6

About 7-hydroxy-N-methyl-6-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]quinoline-2-carboxamide

7-hydroxy-N-methyl-6-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]quinoline-2-carboxamide (PubChem CID 155041179) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 7-hydroxy-N-methyl-6-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]quinoline-2-carboxamide.

Molecular Properties

Compound Name7-hydroxy-N-methyl-6-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]quinoline-2-carboxamide
PubChem CID155041179
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name7-hydroxy-N-methyl-6-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]quinoline-2-carboxamide
SMILESCCC[C@]1(C)CCCC[C@H](N(C)c2ccc(-c3cc4ccc(C(=O)NC)nc4cc3O)nn2)C1
InChIInChI=1S/C27H35N5O2/c1-5-13-27(2)14-7-6-8-19(17-27)32(4)25-12-11-21(30-31-25)20-15-18-9-10-22(26(34)28-3)29-23(18)16-24(20)33/h9-12,15-16,19,33H,5-8,13-14,17H2,1-4H3,(H,28,34)/t19-,27+/m0/s1
InChIKeySZBFKHBONWYFPF-UZTOHYMASA-N
XLogP5.33
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide
CID 154598923
6-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-7-hydroxy-N-methylquinoline-2-carboxamide
CID 155407676
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
6-[6-[(1R,2S,6R)-2-fluoro-6-methyl-6-propylcycloheptyl]oxypyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide
CID 169651223
6-Hydroxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxamide
CID 136607618
7-Hydroxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinoline-2-carboxamide
CID 136639493
7-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide
CID 154598987
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
6-hydroxy-N-methyl-7-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]isoquinoline-3-carboxamide
CID 154987945
7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide
CID 154988071
7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide
CID 155091876
7-hydroxy-6-[6-[[(1S,5R)-9-hydroxy-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-N-methylquinoline-2-carboxamide
CID 155407392

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-N-methyl-6-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]quinoline-2-carboxamide?
The IUPAC name of 7-hydroxy-N-methyl-6-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]quinoline-2-carboxamide (CID 155041179) is 7-hydroxy-N-methyl-6-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]quinoline-2-carboxamide.
What is the SMILES notation for 7-hydroxy-N-methyl-6-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]quinoline-2-carboxamide?
The canonical SMILES for 7-hydroxy-N-methyl-6-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]quinoline-2-carboxamide is CCC[C@]1(C)CCCC[C@H](N(C)c2ccc(-c3cc4ccc(C(=O)NC)nc4cc3O)nn2)C1.
What is the InChIKey of 7-hydroxy-N-methyl-6-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]quinoline-2-carboxamide?
The InChIKey is SZBFKHBONWYFPF-UZTOHYMASA-N. The full InChI is InChI=1S/C27H35N5O2/c1-5-13-27(2)14-7-6-8-19(17-27)32(4)25-12-11-21(30-31-25)20-15-18-9-10-22(26(34)28-3)29-23(18)16-24(20)33/h9-12,15-16,19,33H,5-8,13-14,17H2,1-4H3,(H,28,34)/t19-,27+/m0/s1.
What are the key properties of 7-hydroxy-N-methyl-6-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]quinoline-2-carboxamide?
7-hydroxy-N-methyl-6-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]quinoline-2-carboxamide has a molecular weight of 461.61 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-N-methyl-6-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]quinoline-2-carboxamide is sourced from PubChem (CID 155041179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).