3-benzyl-N-(5-tert-butyl-2-methoxyphenyl)-4-oxophthalazine-1-carboxamide

C27H27N3O3 — CID 2088516

IUPAC3-benzyl-N-(5-tert-butyl-2-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C27H27N3O3/c1-27(2,3)19-14-15-23(33-4)22(16-19)28-25(31)24-20-12-8-9-13-21(20)26(32)30(29-24)17-18-10-6-5-7-11-18/h5-16H,17H2,1-4H3,(H,28,31)
InChIKeySDANUNCACSLLQP-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.00
Rot. Bonds5

About 3-benzyl-N-(5-tert-butyl-2-methoxyphenyl)-4-oxophthalazine-1-carboxamide

3-benzyl-N-(5-tert-butyl-2-methoxyphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 2088516) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-benzyl-N-(5-tert-butyl-2-methoxyphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-(5-tert-butyl-2-methoxyphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID2088516
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name3-benzyl-N-(5-tert-butyl-2-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C27H27N3O3/c1-27(2,3)19-14-15-23(33-4)22(16-19)28-25(31)24-20-12-8-9-13-21(20)26(32)30(29-24)17-18-10-6-5-7-11-18/h5-16H,17H2,1-4H3,(H,28,31)
InChIKeySDANUNCACSLLQP-UHFFFAOYSA-N
XLogP5.00
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-N-(2-methoxydibenzofuran-3-yl)-4-oxophthalazine-1-carboxamide
CID 3948606
3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide
CID 41261547
3-benzyl-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4-oxophthalazine-1-carboxamide
CID 55948467
3-benzyl-4-oxo-N-(2-propoxyphenyl)phthalazine-1-carboxamide
CID 8503400
3-benzyl-N-(2-bromo-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 3450675
3-benzyl-4-oxo-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]phthalazine-1-carboxamide
CID 6906870
3-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-oxophthalazine-1-carboxamide
CID 55658035
methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4,5-dimethoxybenzoate
CID 7742229
(2-methoxy-4-methylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 8862426
3-benzyl-N-(2-methyl-5-methylsulfonylphenyl)-4-oxophthalazine-1-carboxamide
CID 27990833
3-benzyl-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 4848660
3-benzyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-4-oxophthalazine-1-carboxamide
CID 46434266

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(5-tert-butyl-2-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-(5-tert-butyl-2-methoxyphenyl)-4-oxophthalazine-1-carboxamide (CID 2088516) is 3-benzyl-N-(5-tert-butyl-2-methoxyphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-(5-tert-butyl-2-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-(5-tert-butyl-2-methoxyphenyl)-4-oxophthalazine-1-carboxamide is COc1ccc(C(C)(C)C)cc1NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-benzyl-N-(5-tert-butyl-2-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is SDANUNCACSLLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-27(2,3)19-14-15-23(33-4)22(16-19)28-25(31)24-20-12-8-9-13-21(20)26(32)30(29-24)17-18-10-6-5-7-11-18/h5-16H,17H2,1-4H3,(H,28,31).
What are the key properties of 3-benzyl-N-(5-tert-butyl-2-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
3-benzyl-N-(5-tert-butyl-2-methoxyphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(5-tert-butyl-2-methoxyphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 2088516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).