3-[(1R)-1-[(6-cyclopropyl-1-methyl-7-oxopyrido[3,4-d]pyridazin-4-yl)amino]ethyl]-2-methylbenzonitrile

C21H21N5O — CID 170700179

IUPAC3-[(1R)-1-[(6-cyclopropyl-1-methyl-7-oxopyrido[3,4-d]pyridazin-4-yl)amino]ethyl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cc(=O)n(C3CC3)cc12
InChIInChI=1S/C21H21N5O/c1-12-15(10-22)5-4-6-17(12)13(2)23-21-19-11-26(16-7-8-16)20(27)9-18(19)14(3)24-25-21/h4-6,9,11,13,16H,7-8H2,1-3H3,(H,23,25)/t13-/m1/s1
InChIKeyXDODBUDOYNPZNT-CYBMUJFWSA-N
MW359.43 g/mol
LogP3.79
Rot. Bonds4

About 3-[(1R)-1-[(6-cyclopropyl-1-methyl-7-oxopyrido[3,4-d]pyridazin-4-yl)amino]ethyl]-2-methylbenzonitrile

3-[(1R)-1-[(6-cyclopropyl-1-methyl-7-oxopyrido[3,4-d]pyridazin-4-yl)amino]ethyl]-2-methylbenzonitrile (PubChem CID 170700179) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-[(1R)-1-[(6-cyclopropyl-1-methyl-7-oxopyrido[3,4-d]pyridazin-4-yl)amino]ethyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-[(6-cyclopropyl-1-methyl-7-oxopyrido[3,4-d]pyridazin-4-yl)amino]ethyl]-2-methylbenzonitrile
PubChem CID170700179
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name3-[(1R)-1-[(6-cyclopropyl-1-methyl-7-oxopyrido[3,4-d]pyridazin-4-yl)amino]ethyl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cc(=O)n(C3CC3)cc12
InChIInChI=1S/C21H21N5O/c1-12-15(10-22)5-4-6-17(12)13(2)23-21-19-11-26(16-7-8-16)20(27)9-18(19)14(3)24-25-21/h4-6,9,11,13,16H,7-8H2,1-3H3,(H,23,25)/t13-/m1/s1
InChIKeyXDODBUDOYNPZNT-CYBMUJFWSA-N
XLogP3.79
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[(6-cyclopropyl-1-methyl-7-oxopyrido[3,4-d]pyridazin-4-yl)amino]ethyl]-2-methylbenzonitrile?
The IUPAC name of 3-[(1R)-1-[(6-cyclopropyl-1-methyl-7-oxopyrido[3,4-d]pyridazin-4-yl)amino]ethyl]-2-methylbenzonitrile (CID 170700179) is 3-[(1R)-1-[(6-cyclopropyl-1-methyl-7-oxopyrido[3,4-d]pyridazin-4-yl)amino]ethyl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[(1R)-1-[(6-cyclopropyl-1-methyl-7-oxopyrido[3,4-d]pyridazin-4-yl)amino]ethyl]-2-methylbenzonitrile?
The canonical SMILES for 3-[(1R)-1-[(6-cyclopropyl-1-methyl-7-oxopyrido[3,4-d]pyridazin-4-yl)amino]ethyl]-2-methylbenzonitrile is Cc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cc(=O)n(C3CC3)cc12.
What is the InChIKey of 3-[(1R)-1-[(6-cyclopropyl-1-methyl-7-oxopyrido[3,4-d]pyridazin-4-yl)amino]ethyl]-2-methylbenzonitrile?
The InChIKey is XDODBUDOYNPZNT-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21N5O/c1-12-15(10-22)5-4-6-17(12)13(2)23-21-19-11-26(16-7-8-16)20(27)9-18(19)14(3)24-25-21/h4-6,9,11,13,16H,7-8H2,1-3H3,(H,23,25)/t13-/m1/s1.
What are the key properties of 3-[(1R)-1-[(6-cyclopropyl-1-methyl-7-oxopyrido[3,4-d]pyridazin-4-yl)amino]ethyl]-2-methylbenzonitrile?
3-[(1R)-1-[(6-cyclopropyl-1-methyl-7-oxopyrido[3,4-d]pyridazin-4-yl)amino]ethyl]-2-methylbenzonitrile has a molecular weight of 359.43 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[(6-cyclopropyl-1-methyl-7-oxopyrido[3,4-d]pyridazin-4-yl)amino]ethyl]-2-methylbenzonitrile is sourced from PubChem (CID 170700179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).