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

C27H35N5O2 — CID 154987945

IUPAC6-hydroxy-N-methyl-7-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]isoquinoline-3-carboxamide
SMILESCCC[C@]1(C)CCCC[C@H](N(C)c2ccc(-c3cc4cnc(C(=O)NC)cc4cc3O)nn2)C1
InChIInChI=1S/C27H35N5O2/c1-5-11-27(2)12-7-6-8-20(16-27)32(4)25-10-9-22(30-31-25)21-13-19-17-29-23(26(34)28-3)14-18(19)15-24(21)33/h9-10,13-15,17,20,33H,5-8,11-12,16H2,1-4H3,(H,28,34)/t20-,27+/m0/s1
InChIKeyUEQBGPARGNRDFP-CCLHPLFOSA-N
MW461.61 g/mol
LogP5.33
Rot. Bonds6

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

6-hydroxy-N-methyl-7-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]isoquinoline-3-carboxamide (PubChem CID 154987945) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 6-hydroxy-N-methyl-7-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name6-hydroxy-N-methyl-7-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]isoquinoline-3-carboxamide
PubChem CID154987945
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name6-hydroxy-N-methyl-7-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]isoquinoline-3-carboxamide
SMILESCCC[C@]1(C)CCCC[C@H](N(C)c2ccc(-c3cc4cnc(C(=O)NC)cc4cc3O)nn2)C1
InChIInChI=1S/C27H35N5O2/c1-5-11-27(2)12-7-6-8-20(16-27)32(4)25-10-9-22(30-31-25)21-13-19-17-29-23(26(34)28-3)14-18(19)15-24(21)33/h9-10,13-15,17,20,33H,5-8,11-12,16H2,1-4H3,(H,28,34)/t20-,27+/m0/s1
InChIKeyUEQBGPARGNRDFP-CCLHPLFOSA-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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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-N-methyl-7-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]isoquinoline-3-carboxamide?
The IUPAC name of 6-hydroxy-N-methyl-7-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]isoquinoline-3-carboxamide (CID 154987945) is 6-hydroxy-N-methyl-7-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for 6-hydroxy-N-methyl-7-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]isoquinoline-3-carboxamide?
The canonical SMILES for 6-hydroxy-N-methyl-7-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]isoquinoline-3-carboxamide is CCC[C@]1(C)CCCC[C@H](N(C)c2ccc(-c3cc4cnc(C(=O)NC)cc4cc3O)nn2)C1.
What is the InChIKey of 6-hydroxy-N-methyl-7-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]isoquinoline-3-carboxamide?
The InChIKey is UEQBGPARGNRDFP-CCLHPLFOSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-5-11-27(2)12-7-6-8-20(16-27)32(4)25-10-9-22(30-31-25)21-13-19-17-29-23(26(34)28-3)14-18(19)15-24(21)33/h9-10,13-15,17,20,33H,5-8,11-12,16H2,1-4H3,(H,28,34)/t20-,27+/m0/s1.
What are the key properties of 6-hydroxy-N-methyl-7-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]isoquinoline-3-carboxamide?
6-hydroxy-N-methyl-7-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]isoquinoline-3-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 6-hydroxy-N-methyl-7-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 154987945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).