6-(4-methoxy-2-methylphenyl)-2-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one

C26H27N5O2 — CID 11546697

IUPAC6-(4-methoxy-2-methylphenyl)-2-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one
SMILESCN[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(OC)cc5C)ccc4c3=O)cn2)C1
InChIInChI=1S/C26H27N5O2/c1-17-12-22(33-3)6-8-23(17)18-4-7-24-19(13-18)14-29-31(26(24)32)21-5-9-25(28-15-21)30-11-10-20(16-30)27-2/h4-9,12-15,20,27H,10-11,16H2,1-3H3/t20-/m0/s1
InChIKeyHCVLQMDNMILQJN-FQEVSTJZSA-N
MW441.54 g/mol
LogP3.56
Rot. Bonds5

About 6-(4-methoxy-2-methylphenyl)-2-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one

6-(4-methoxy-2-methylphenyl)-2-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one (PubChem CID 11546697) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 6-(4-methoxy-2-methylphenyl)-2-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one.

Molecular Properties

Compound Name6-(4-methoxy-2-methylphenyl)-2-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one
PubChem CID11546697
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name6-(4-methoxy-2-methylphenyl)-2-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one
SMILESCN[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(OC)cc5C)ccc4c3=O)cn2)C1
InChIInChI=1S/C26H27N5O2/c1-17-12-22(33-3)6-8-23(17)18-4-7-24-19(13-18)14-29-31(26(24)32)21-5-9-25(28-15-21)30-11-10-20(16-30)27-2/h4-9,12-15,20,27H,10-11,16H2,1-3H3/t20-/m0/s1
InChIKeyHCVLQMDNMILQJN-FQEVSTJZSA-N
XLogP3.56
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxy-2-methylphenyl)-2-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one?
The IUPAC name of 6-(4-methoxy-2-methylphenyl)-2-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one (CID 11546697) is 6-(4-methoxy-2-methylphenyl)-2-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one.
What is the SMILES notation for 6-(4-methoxy-2-methylphenyl)-2-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one?
The canonical SMILES for 6-(4-methoxy-2-methylphenyl)-2-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one is CN[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(OC)cc5C)ccc4c3=O)cn2)C1.
What is the InChIKey of 6-(4-methoxy-2-methylphenyl)-2-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one?
The InChIKey is HCVLQMDNMILQJN-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-17-12-22(33-3)6-8-23(17)18-4-7-24-19(13-18)14-29-31(26(24)32)21-5-9-25(28-15-21)30-11-10-20(16-30)27-2/h4-9,12-15,20,27H,10-11,16H2,1-3H3/t20-/m0/s1.
What are the key properties of 6-(4-methoxy-2-methylphenyl)-2-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one?
6-(4-methoxy-2-methylphenyl)-2-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one has a molecular weight of 441.54 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxy-2-methylphenyl)-2-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one is sourced from PubChem (CID 11546697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).