[2-methoxy-5-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone

C28H28N4O3 — CID 6403605

IUPAC[2-methoxy-5-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESCOc1ccc(-c2nnc(Nc3ccc(OC)c(C(=O)N4CCCCC4)c3)c3ccccc23)cc1
InChIInChI=1S/C28H28N4O3/c1-34-21-13-10-19(11-14-21)26-22-8-4-5-9-23(22)27(31-30-26)29-20-12-15-25(35-2)24(18-20)28(33)32-16-6-3-7-17-32/h4-5,8-15,18H,3,6-7,16-17H2,1-2H3,(H,29,31)
InChIKeyCOJWCRPFKORDKF-UHFFFAOYSA-N
MW468.56 g/mol
LogP5.68
Rot. Bonds6

About [2-methoxy-5-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone

[2-methoxy-5-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone (PubChem CID 6403605) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is [2-methoxy-5-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-methoxy-5-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone
PubChem CID6403605
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name[2-methoxy-5-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESCOc1ccc(-c2nnc(Nc3ccc(OC)c(C(=O)N4CCCCC4)c3)c3ccccc23)cc1
InChIInChI=1S/C28H28N4O3/c1-34-21-13-10-19(11-14-21)26-22-8-4-5-9-23(22)27(31-30-26)29-20-12-15-25(35-2)24(18-20)28(33)32-16-6-3-7-17-32/h4-5,8-15,18H,3,6-7,16-17H2,1-2H3,(H,29,31)
InChIKeyCOJWCRPFKORDKF-UHFFFAOYSA-N
XLogP5.68
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [2-methoxy-5-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone (CID 6403605) is [2-methoxy-5-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-methoxy-5-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-methoxy-5-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone is COc1ccc(-c2nnc(Nc3ccc(OC)c(C(=O)N4CCCCC4)c3)c3ccccc23)cc1.
What is the InChIKey of [2-methoxy-5-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone?
The InChIKey is COJWCRPFKORDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-34-21-13-10-19(11-14-21)26-22-8-4-5-9-23(22)27(31-30-26)29-20-12-15-25(35-2)24(18-20)28(33)32-16-6-3-7-17-32/h4-5,8-15,18H,3,6-7,16-17H2,1-2H3,(H,29,31).
What are the key properties of [2-methoxy-5-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone?
[2-methoxy-5-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone has a molecular weight of 468.56 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 6403605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).