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

C29H32N4O3 — CID 11848248

IUPACtert-butyl 4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(C3=CCN(C(=O)OC(C)(C)C)CC3)nncc2c1
InChIInChI=1S/C29H32N4O3/c1-18-5-6-21(27(34)31-23-8-9-23)16-25(18)20-7-10-24-22(15-20)17-30-32-26(24)19-11-13-33(14-12-19)28(35)36-29(2,3)4/h5-7,10-11,15-17,23H,8-9,12-14H2,1-4H3,(H,31,34)
InChIKeyZQZOOUKLDUMEQG-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.52
Rot. Bonds4

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

tert-butyl 4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 11848248) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is tert-butyl 4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID11848248
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Nametert-butyl 4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(C3=CCN(C(=O)OC(C)(C)C)CC3)nncc2c1
InChIInChI=1S/C29H32N4O3/c1-18-5-6-21(27(34)31-23-8-9-23)16-25(18)20-7-10-24-22(15-20)17-30-32-26(24)19-11-13-33(14-12-19)28(35)36-29(2,3)4/h5-7,10-11,15-17,23H,8-9,12-14H2,1-4H3,(H,31,34)
InChIKeyZQZOOUKLDUMEQG-UHFFFAOYSA-N
XLogP5.52
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

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
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylic acid
CID 139469222
tert-butyl 4-[4-(methylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 149339424
tert-butyl 2-[[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 58829804
tert-butyl 4-[5-[(4-methoxycarbonylbenzoyl)amino]-3-methylpyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166477180
3-(1-chlorophthalazin-6-yl)-4-methylbenzoic acid
CID 25194078
tert-butyl 4-(5-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 70915305
4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]-N-propan-2-ylbenzamide
CID 67020506
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
4-[[3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]benzoic acid
CID 172815162
tert-butyl 4-[4-[4-cyclopropyl-5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170665255

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 11848248) is tert-butyl 4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(C3=CCN(C(=O)OC(C)(C)C)CC3)nncc2c1.
What is the InChIKey of tert-butyl 4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ZQZOOUKLDUMEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-18-5-6-21(27(34)31-23-8-9-23)16-25(18)20-7-10-24-22(15-20)17-30-32-26(24)19-11-13-33(14-12-19)28(35)36-29(2,3)4/h5-7,10-11,15-17,23H,8-9,12-14H2,1-4H3,(H,31,34).
What are the key properties of tert-butyl 4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 484.60 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 11848248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).