methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate

C25H27N3O5 — CID 59836320

IUPACmethyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(O)c(O)c1)NC(=O)c1nn(Cc2ccccc2)c2c1CCCC2
InChIInChI=1S/C25H27N3O5/c1-33-25(32)19(13-17-11-12-21(29)22(30)14-17)26-24(31)23-18-9-5-6-10-20(18)28(27-23)15-16-7-3-2-4-8-16/h2-4,7-8,11-12,14,19,29-30H,5-6,9-10,13,15H2,1H3,(H,26,31)
InChIKeyHXMQHMWEDNPUTR-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.74
Rot. Bonds7

About methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate

methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 59836320) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate
PubChem CID59836320
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Namemethyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(O)c(O)c1)NC(=O)c1nn(Cc2ccccc2)c2c1CCCC2
InChIInChI=1S/C25H27N3O5/c1-33-25(32)19(13-17-11-12-21(29)22(30)14-17)26-24(31)23-18-9-5-6-10-20(18)28(27-23)15-16-7-3-2-4-8-16/h2-4,7-8,11-12,14,19,29-30H,5-6,9-10,13,15H2,1H3,(H,26,31)
InChIKeyHXMQHMWEDNPUTR-UHFFFAOYSA-N
XLogP2.74
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 143116638
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 159187638
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
methyl (2R)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 720743
methyl 2-[(1-aminocyclohexanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 74316393
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788076
methyl (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 73346175
ethyl [(2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]sulfanylformate
CID 163676047
methyl (2S)-2-[[10-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]-3-phenylpropanoate
CID 10461175
methyl (2S)-2-[[(2S,3R)-2-amino-3-phenylbutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 16719165
(3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73350116

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate?
The IUPAC name of methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate (CID 59836320) is methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate?
The canonical SMILES for methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate is COC(=O)C(Cc1ccc(O)c(O)c1)NC(=O)c1nn(Cc2ccccc2)c2c1CCCC2.
What is the InChIKey of methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate?
The InChIKey is HXMQHMWEDNPUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-33-25(32)19(13-17-11-12-21(29)22(30)14-17)26-24(31)23-18-9-5-6-10-20(18)28(27-23)15-16-7-3-2-4-8-16/h2-4,7-8,11-12,14,19,29-30H,5-6,9-10,13,15H2,1H3,(H,26,31).
What are the key properties of methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate?
methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 449.51 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 59836320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).