[(3R)-4-[4-[4-(dimethylamino)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone

C28H29N5O — CID 46891299

IUPAC[(3R)-4-[4-[4-(dimethylamino)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(N(C)C)cc2)c2ccccc12
InChIInChI=1S/C28H29N5O/c1-20-19-32(28(34)22-9-5-4-6-10-22)17-18-33(20)27-25-12-8-7-11-24(25)26(29-30-27)21-13-15-23(16-14-21)31(2)3/h4-16,20H,17-19H2,1-3H3/t20-/m1/s1
InChIKeyZLWZFEJOMGNVHJ-HXUWFJFHSA-N
MW451.57 g/mol
LogP4.71
Rot. Bonds4

About [(3R)-4-[4-[4-(dimethylamino)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone

[(3R)-4-[4-[4-(dimethylamino)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone (PubChem CID 46891299) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is [(3R)-4-[4-[4-(dimethylamino)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R)-4-[4-[4-(dimethylamino)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone
PubChem CID46891299
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC Name[(3R)-4-[4-[4-(dimethylamino)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(N(C)C)cc2)c2ccccc12
InChIInChI=1S/C28H29N5O/c1-20-19-32(28(34)22-9-5-4-6-10-22)17-18-33(20)27-25-12-8-7-11-24(25)26(29-30-27)21-13-15-23(16-14-21)31(2)3/h4-16,20H,17-19H2,1-3H3/t20-/m1/s1
InChIKeyZLWZFEJOMGNVHJ-HXUWFJFHSA-N
XLogP4.71
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[4-[4-(dimethylamino)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [(3R)-4-[4-[4-(dimethylamino)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone (CID 46891299) is [(3R)-4-[4-[4-(dimethylamino)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3R)-4-[4-[4-(dimethylamino)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(3R)-4-[4-[4-(dimethylamino)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone is C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(N(C)C)cc2)c2ccccc12.
What is the InChIKey of [(3R)-4-[4-[4-(dimethylamino)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone?
The InChIKey is ZLWZFEJOMGNVHJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H29N5O/c1-20-19-32(28(34)22-9-5-4-6-10-22)17-18-33(20)27-25-12-8-7-11-24(25)26(29-30-27)21-13-15-23(16-14-21)31(2)3/h4-16,20H,17-19H2,1-3H3/t20-/m1/s1.
What are the key properties of [(3R)-4-[4-[4-(dimethylamino)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone?
[(3R)-4-[4-[4-(dimethylamino)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone has a molecular weight of 451.57 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-[4-[4-(dimethylamino)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 46891299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).