3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-ynamide

C26H29N5O3 — CID 155514145

IUPAC3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-ynamide
SMILESCOc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1cnn(C)c1
InChIInChI=1S/C26H29N5O3/c1-17(2)31-26(33)22-8-6-5-7-21(22)25(29-31)20-9-11-23(34-4)19(13-20)10-12-24(32)27-14-18-15-28-30(3)16-18/h5-6,9,11,13,15-17,21-22H,7-8,14H2,1-4H3,(H,27,32)/t21-,22+/m0/s1
InChIKeyHULDHLXFTKLQFB-FCHUYYIVSA-N
MW459.55 g/mol
LogP2.63
Rot. Bonds5

About 3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-ynamide

3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-ynamide (PubChem CID 155514145) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-ynamide.

Molecular Properties

Compound Name3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-ynamide
PubChem CID155514145
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-ynamide
SMILESCOc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1cnn(C)c1
InChIInChI=1S/C26H29N5O3/c1-17(2)31-26(33)22-8-6-5-7-21(22)25(29-31)20-9-11-23(34-4)19(13-20)10-12-24(32)27-14-18-15-28-30(3)16-18/h5-6,9,11,13,15-17,21-22H,7-8,14H2,1-4H3,(H,27,32)/t21-,22+/m0/s1
InChIKeyHULDHLXFTKLQFB-FCHUYYIVSA-N
XLogP2.63
TPSA88.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-ynamide?
The IUPAC name of 3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-ynamide (CID 155514145) is 3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-ynamide.
What is the SMILES notation for 3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-ynamide?
The canonical SMILES for 3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-ynamide is COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1cnn(C)c1.
What is the InChIKey of 3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-ynamide?
The InChIKey is HULDHLXFTKLQFB-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-17(2)31-26(33)22-8-6-5-7-21(22)25(29-31)20-9-11-23(34-4)19(13-20)10-12-24(32)27-14-18-15-28-30(3)16-18/h5-6,9,11,13,15-17,21-22H,7-8,14H2,1-4H3,(H,27,32)/t21-,22+/m0/s1.
What are the key properties of 3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-ynamide?
3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-ynamide has a molecular weight of 459.55 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-ynamide is sourced from PubChem (CID 155514145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).