(3R)-3-[[7-bromo-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylic acid

C22H23BrN4O3 — CID 175368317

IUPAC(3R)-3-[[7-bromo-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylic acid
SMILESCOc1cc(C)ccc1-c1nnc(N[C@@H]2CCCN(C(=O)O)C2)c2cc(Br)ccc12
InChIInChI=1S/C22H23BrN4O3/c1-13-5-7-17(19(10-13)30-2)20-16-8-6-14(23)11-18(16)21(26-25-20)24-15-4-3-9-27(12-15)22(28)29/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,24,26)(H,28,29)/t15-/m1/s1
InChIKeyZZCGQDNALDKVPX-OAHLLOKOSA-N
MW471.36 g/mol
LogP4.93
Rot. Bonds4

About (3R)-3-[[7-bromo-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylic acid

(3R)-3-[[7-bromo-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylic acid (PubChem CID 175368317) has the molecular formula C22H23BrN4O3 and a molecular weight of 471.36 g/mol. Its IUPAC name is (3R)-3-[[7-bromo-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[7-bromo-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylic acid
PubChem CID175368317
Molecular FormulaC22H23BrN4O3
Molecular Weight471.36 g/mol
Exact Mass470.10
IUPAC Name(3R)-3-[[7-bromo-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylic acid
SMILESCOc1cc(C)ccc1-c1nnc(N[C@@H]2CCCN(C(=O)O)C2)c2cc(Br)ccc12
InChIInChI=1S/C22H23BrN4O3/c1-13-5-7-17(19(10-13)30-2)20-16-8-6-14(23)11-18(16)21(26-25-20)24-15-4-3-9-27(12-15)22(28)29/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,24,26)(H,28,29)/t15-/m1/s1
InChIKeyZZCGQDNALDKVPX-OAHLLOKOSA-N
XLogP4.93
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[[7-bromo-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl (3R)-3-[[7-cyclopropyl-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151209
tert-butyl (3R)-3-[[4-(2-methoxy-4-methylphenyl)-7-(trifluoromethyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151325
tert-butyl 3-[[4-(4-bromo-2-methoxyphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 175387977
tert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
CID 166151316
tert-butyl (3R)-3-[[1-(4-bromo-2-methoxyphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
CID 166151271
5-bromo-2-[6-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 166151317
5-bromo-2-[6-methyl-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol
CID 175368342
(3R)-3-[[4-[2-(difluoromethyl)-4-methylphenyl]phthalazin-1-yl]amino]piperidine-1-carboxylic acid
CID 175504895
tert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]amino]piperidine-1-carboxylate
CID 166151367
(3R)-3-[[4-(4-cyano-2-methoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-yl]amino]piperidine-1-carboxylic acid
CID 175368222
tert-butyl (3R)-3-[[7-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151393
tert-butyl (3R)-3-[[4-[4-(difluoromethyl)-2-methoxyphenyl]phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 170553899

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[7-bromo-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[7-bromo-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylic acid (CID 175368317) is (3R)-3-[[7-bromo-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[7-bromo-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[7-bromo-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylic acid is COc1cc(C)ccc1-c1nnc(N[C@@H]2CCCN(C(=O)O)C2)c2cc(Br)ccc12.
What is the InChIKey of (3R)-3-[[7-bromo-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is ZZCGQDNALDKVPX-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23BrN4O3/c1-13-5-7-17(19(10-13)30-2)20-16-8-6-14(23)11-18(16)21(26-25-20)24-15-4-3-9-27(12-15)22(28)29/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,24,26)(H,28,29)/t15-/m1/s1.
What are the key properties of (3R)-3-[[7-bromo-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylic acid?
(3R)-3-[[7-bromo-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 471.36 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[7-bromo-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 175368317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).