6-(dimethylamino)-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one

C33H33N7O4 — CID 44553559

IUPAC6-(dimethylamino)-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one
SMILESCc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c(=O)n(C)c2)cccc1-n1ncc2cc(N(C)C)ccc2c1=O
InChIInChI=1S/C33H33N7O4/c1-21-26(6-5-7-29(21)40-32(42)27-10-9-25(37(2)3)16-23(27)19-35-40)24-17-28(33(43)38(4)20-24)36-30-11-8-22(18-34-30)31(41)39-12-14-44-15-13-39/h5-11,16-20H,12-15H2,1-4H3,(H,34,36)
InChIKeyHOTPGCYVRVQNGF-UHFFFAOYSA-N
MW591.67 g/mol
LogP3.74
Rot. Bonds6

About 6-(dimethylamino)-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one

6-(dimethylamino)-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one (PubChem CID 44553559) has the molecular formula C33H33N7O4 and a molecular weight of 591.67 g/mol. Its IUPAC name is 6-(dimethylamino)-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one.

Molecular Properties

Compound Name6-(dimethylamino)-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one
PubChem CID44553559
Molecular FormulaC33H33N7O4
Molecular Weight591.67 g/mol
Exact Mass591.26
IUPAC Name6-(dimethylamino)-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one
SMILESCc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c(=O)n(C)c2)cccc1-n1ncc2cc(N(C)C)ccc2c1=O
InChIInChI=1S/C33H33N7O4/c1-21-26(6-5-7-29(21)40-32(42)27-10-9-25(37(2)3)16-23(27)19-35-40)24-17-28(33(43)38(4)20-24)36-30-11-8-22(18-34-30)31(41)39-12-14-44-15-13-39/h5-11,16-20H,12-15H2,1-4H3,(H,34,36)
InChIKeyHOTPGCYVRVQNGF-UHFFFAOYSA-N
XLogP3.74
TPSA114.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.67
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one?
The IUPAC name of 6-(dimethylamino)-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one (CID 44553559) is 6-(dimethylamino)-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one.
What is the SMILES notation for 6-(dimethylamino)-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one?
The canonical SMILES for 6-(dimethylamino)-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one is Cc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c(=O)n(C)c2)cccc1-n1ncc2cc(N(C)C)ccc2c1=O.
What is the InChIKey of 6-(dimethylamino)-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one?
The InChIKey is HOTPGCYVRVQNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O4/c1-21-26(6-5-7-29(21)40-32(42)27-10-9-25(37(2)3)16-23(27)19-35-40)24-17-28(33(43)38(4)20-24)36-30-11-8-22(18-34-30)31(41)39-12-14-44-15-13-39/h5-11,16-20H,12-15H2,1-4H3,(H,34,36).
What are the key properties of 6-(dimethylamino)-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one?
6-(dimethylamino)-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one has a molecular weight of 591.67 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one is sourced from PubChem (CID 44553559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).