trans-(1R,2R)-2-[(6-benzyl-1-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol

C20H25ClN4O — CID 166487689

IUPACtrans-(1R,2R)-2-[(6-benzyl-1-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Nc1nnc(Cl)c2c1CN(Cc1ccccc1)CC2
InChIInChI=1S/C20H25ClN4O/c21-19-15-10-11-25(12-14-6-2-1-3-7-14)13-16(15)20(24-23-19)22-17-8-4-5-9-18(17)26/h1-3,6-7,17-18,26H,4-5,8-13H2,(H,22,24)/t17-,18-/m1/s1
InChIKeyDKRQIDYQZFKQRM-QZTJIDSGSA-N
MW372.90 g/mol
LogP3.40
Rot. Bonds4

About trans-(1R,2R)-2-[(6-benzyl-1-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol

trans-(1R,2R)-2-[(6-benzyl-1-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol (PubChem CID 166487689) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(6-benzyl-1-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(6-benzyl-1-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol
PubChem CID166487689
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC Nametrans-(1R,2R)-2-[(6-benzyl-1-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Nc1nnc(Cl)c2c1CN(Cc1ccccc1)CC2
InChIInChI=1S/C20H25ClN4O/c21-19-15-10-11-25(12-14-6-2-1-3-7-14)13-16(15)20(24-23-19)22-17-8-4-5-9-18(17)26/h1-3,6-7,17-18,26H,4-5,8-13H2,(H,22,24)/t17-,18-/m1/s1
InChIKeyDKRQIDYQZFKQRM-QZTJIDSGSA-N
XLogP3.40
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1R,2R)-2-[(6-benzyl-1-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(6-benzyl-1-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[(6-benzyl-1-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol (CID 166487689) is trans-(1R,2R)-2-[(6-benzyl-1-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[(6-benzyl-1-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[(6-benzyl-1-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol is O[C@@H]1CCCC[C@H]1Nc1nnc(Cl)c2c1CN(Cc1ccccc1)CC2.
What is the InChIKey of trans-(1R,2R)-2-[(6-benzyl-1-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol?
The InChIKey is DKRQIDYQZFKQRM-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H25ClN4O/c21-19-15-10-11-25(12-14-6-2-1-3-7-14)13-16(15)20(24-23-19)22-17-8-4-5-9-18(17)26/h1-3,6-7,17-18,26H,4-5,8-13H2,(H,22,24)/t17-,18-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(6-benzyl-1-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol?
trans-(1R,2R)-2-[(6-benzyl-1-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol has a molecular weight of 372.90 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(6-benzyl-1-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-yl)amino]cyclohexan-1-ol is sourced from PubChem (CID 166487689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).