2-tert-butyl-4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C29H32N4O3 — CID 90370798

IUPAC2-tert-butyl-4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(C3=CCN(C(=O)O)C(C(C)(C)C)C3)nncc2c1
InChIInChI=1S/C29H32N4O3/c1-17-5-6-20(27(34)31-22-8-9-22)14-24(17)18-7-10-23-21(13-18)16-30-32-26(23)19-11-12-33(28(35)36)25(15-19)29(2,3)4/h5-7,10-11,13-14,16,22,25H,8-9,12,15H2,1-4H3,(H,31,34)(H,35,36)
InChIKeyLAFZXJLRXDZLEA-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.68
Rot. Bonds4

About 2-tert-butyl-4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

2-tert-butyl-4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 90370798) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-tert-butyl-4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID90370798
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name2-tert-butyl-4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(C3=CCN(C(=O)O)C(C(C)(C)C)C3)nncc2c1
InChIInChI=1S/C29H32N4O3/c1-17-5-6-20(27(34)31-22-8-9-22)14-24(17)18-7-10-23-21(13-18)16-30-32-26(23)19-11-12-33(28(35)36)25(15-19)29(2,3)4/h5-7,10-11,13-14,16,22,25H,8-9,12,15H2,1-4H3,(H,31,34)(H,35,36)
InChIKeyLAFZXJLRXDZLEA-UHFFFAOYSA-N
XLogP5.68
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11848248
3-[1-(4-chlorophenyl)phthalazin-6-yl]-N-cyclopropyl-4-methylbenzamide
CID 11848510
3-[1-[2,4-bis(trifluoromethyl)phenyl]phthalazin-6-yl]-N-cyclopropyl-4-methylbenzamide
CID 11848989
3-(1-chlorophthalazin-6-yl)-4-methylbenzoic acid
CID 25194078
4-[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]piperidine-1-carboxylic acid
CID 71268473
4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]-N-propan-2-ylbenzamide
CID 67020506
N-cyclopropyl-3-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-4-methylbenzamide
CID 156904443
3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylcyclopropyl)benzamide
CID 67020477
[1-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]pyrrolidin-3-yl]carbamic acid
CID 69464228
N-cyclopropyl-3-[3-(4-fluorophenyl)-1H-indazol-6-yl]-4-methylbenzamide
CID 11660998
N-cyclopropyl-4-methyl-3-[2-[(6-methyl-3-pyridinyl)methyl]-1-oxoisoquinolin-6-yl]benzamide
CID 67990496
4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylbenzoic acid
CID 91397175

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 90370798) is 2-tert-butyl-4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(C3=CCN(C(=O)O)C(C(C)(C)C)C3)nncc2c1.
What is the InChIKey of 2-tert-butyl-4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is LAFZXJLRXDZLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-17-5-6-20(27(34)31-22-8-9-22)14-24(17)18-7-10-23-21(13-18)16-30-32-26(23)19-11-12-33(28(35)36)25(15-19)29(2,3)4/h5-7,10-11,13-14,16,22,25H,8-9,12,15H2,1-4H3,(H,31,34)(H,35,36).
What are the key properties of 2-tert-butyl-4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
2-tert-butyl-4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 484.60 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 90370798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).