1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methyl-7-morpholin-4-ylphthalazine-6-carbonitrile

C24H24N6O — CID 166548613

IUPAC1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methyl-7-morpholin-4-ylphthalazine-6-carbonitrile
SMILESCc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cc(C#N)c(N3CCOCC3)cc12
InChIInChI=1S/C24H24N6O/c1-15-18(13-25)5-4-6-20(15)16(2)27-24-22-12-23(30-7-9-31-10-8-30)19(14-26)11-21(22)17(3)28-29-24/h4-6,11-12,16H,7-10H2,1-3H3,(H,27,29)/t16-/m1/s1
InChIKeyXTHDMXAHPBARLX-MRXNPFEDSA-N
MW412.50 g/mol
LogP4.00
Rot. Bonds4

About 1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methyl-7-morpholin-4-ylphthalazine-6-carbonitrile

1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methyl-7-morpholin-4-ylphthalazine-6-carbonitrile (PubChem CID 166548613) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is 1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methyl-7-morpholin-4-ylphthalazine-6-carbonitrile.

Molecular Properties

Compound Name1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methyl-7-morpholin-4-ylphthalazine-6-carbonitrile
PubChem CID166548613
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methyl-7-morpholin-4-ylphthalazine-6-carbonitrile
SMILESCc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cc(C#N)c(N3CCOCC3)cc12
InChIInChI=1S/C24H24N6O/c1-15-18(13-25)5-4-6-20(15)16(2)27-24-22-12-23(30-7-9-31-10-8-30)19(14-26)11-21(22)17(3)28-29-24/h4-6,11-12,16H,7-10H2,1-3H3,(H,27,29)/t16-/m1/s1
InChIKeyXTHDMXAHPBARLX-MRXNPFEDSA-N
XLogP4.00
TPSA97.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methyl-7-morpholin-4-ylphthalazine-6-carbonitrile?
The IUPAC name of 1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methyl-7-morpholin-4-ylphthalazine-6-carbonitrile (CID 166548613) is 1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methyl-7-morpholin-4-ylphthalazine-6-carbonitrile.
What is the SMILES notation for 1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methyl-7-morpholin-4-ylphthalazine-6-carbonitrile?
The canonical SMILES for 1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methyl-7-morpholin-4-ylphthalazine-6-carbonitrile is Cc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cc(C#N)c(N3CCOCC3)cc12.
What is the InChIKey of 1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methyl-7-morpholin-4-ylphthalazine-6-carbonitrile?
The InChIKey is XTHDMXAHPBARLX-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H24N6O/c1-15-18(13-25)5-4-6-20(15)16(2)27-24-22-12-23(30-7-9-31-10-8-30)19(14-26)11-21(22)17(3)28-29-24/h4-6,11-12,16H,7-10H2,1-3H3,(H,27,29)/t16-/m1/s1.
What are the key properties of 1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methyl-7-morpholin-4-ylphthalazine-6-carbonitrile?
1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methyl-7-morpholin-4-ylphthalazine-6-carbonitrile has a molecular weight of 412.50 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methyl-7-morpholin-4-ylphthalazine-6-carbonitrile is sourced from PubChem (CID 166548613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).