benzyl N-[6-(2-hydroxy-4-isocyanophenyl)-5-methylpyridazin-3-yl]-N-[(3R)-1-(oxetan-3-yl)piperidin-3-yl]carbamate

C28H29N5O4 — CID 171586062

IUPACbenzyl N-[6-(2-hydroxy-4-isocyanophenyl)-5-methylpyridazin-3-yl]-N-[(3R)-1-(oxetan-3-yl)piperidin-3-yl]carbamate
SMILES[C-]#[N+]c1ccc(-c2nnc(N(C(=O)OCc3ccccc3)[C@@H]3CCCN(C4COC4)C3)cc2C)c(O)c1
InChIInChI=1S/C28H29N5O4/c1-19-13-26(30-31-27(19)24-11-10-21(29-2)14-25(24)34)33(28(35)37-16-20-7-4-3-5-8-20)22-9-6-12-32(15-22)23-17-36-18-23/h3-5,7-8,10-11,13-14,22-23,34H,6,9,12,15-18H2,1H3/t22-/m1/s1
InChIKeyAEYBOHLGGHEVHH-JOCHJYFZSA-N
MW499.57 g/mol
LogP4.71
Rot. Bonds6

About benzyl N-[6-(2-hydroxy-4-isocyanophenyl)-5-methylpyridazin-3-yl]-N-[(3R)-1-(oxetan-3-yl)piperidin-3-yl]carbamate

benzyl N-[6-(2-hydroxy-4-isocyanophenyl)-5-methylpyridazin-3-yl]-N-[(3R)-1-(oxetan-3-yl)piperidin-3-yl]carbamate (PubChem CID 171586062) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is benzyl N-[6-(2-hydroxy-4-isocyanophenyl)-5-methylpyridazin-3-yl]-N-[(3R)-1-(oxetan-3-yl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-(2-hydroxy-4-isocyanophenyl)-5-methylpyridazin-3-yl]-N-[(3R)-1-(oxetan-3-yl)piperidin-3-yl]carbamate
PubChem CID171586062
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Namebenzyl N-[6-(2-hydroxy-4-isocyanophenyl)-5-methylpyridazin-3-yl]-N-[(3R)-1-(oxetan-3-yl)piperidin-3-yl]carbamate
SMILES[C-]#[N+]c1ccc(-c2nnc(N(C(=O)OCc3ccccc3)[C@@H]3CCCN(C4COC4)C3)cc2C)c(O)c1
InChIInChI=1S/C28H29N5O4/c1-19-13-26(30-31-27(19)24-11-10-21(29-2)14-25(24)34)33(28(35)37-16-20-7-4-3-5-8-20)22-9-6-12-32(15-22)23-17-36-18-23/h3-5,7-8,10-11,13-14,22-23,34H,6,9,12,15-18H2,1H3/t22-/m1/s1
InChIKeyAEYBOHLGGHEVHH-JOCHJYFZSA-N
XLogP4.71
TPSA92.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(6-chloro-5-methylpyridazin-3-yl)-N-[(3R)-1-(oxan-4-yl)piperidin-3-yl]carbamate
CID 171586088
benzyl N-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]carbamate
CID 56965558
benzyl N-cyclopropyl-N-pyridin-2-ylcarbamate
CID 110723115
2-[(3R)-3-[methyl(phenylmethoxycarbonyl)amino]piperidin-1-yl]acetic acid
CID 66566879
benzyl 2-benzyl-4-(oxetan-3-yl)piperazine-1-carboxylate
CID 170567015
benzyl 3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate
CID 130159978
benzyl N-(4-methylcyclohexyl)-N-phenylcarbamate
CID 71093991
benzyl N-[1-(2-aminoethyl)piperidin-3-yl]-N-ethylcarbamate
CID 66566566
benzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate
CID 88573099
benzyl (2S)-3-methyl-2-[(5S)-9-(oxetan-3-yl)-2-oxo-1,9-diazaspiro[4.5]decan-1-yl]butanoate
CID 178087078
benzyl N-[1-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]piperidin-4-yl]-N-phenylcarbamate
CID 27281865
benzyl N-[1-(1-hydroxy-1-phenylpropan-2-yl)piperidin-4-yl]-N-phenylcarbamate
CID 53487169

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-(2-hydroxy-4-isocyanophenyl)-5-methylpyridazin-3-yl]-N-[(3R)-1-(oxetan-3-yl)piperidin-3-yl]carbamate?
The IUPAC name of benzyl N-[6-(2-hydroxy-4-isocyanophenyl)-5-methylpyridazin-3-yl]-N-[(3R)-1-(oxetan-3-yl)piperidin-3-yl]carbamate (CID 171586062) is benzyl N-[6-(2-hydroxy-4-isocyanophenyl)-5-methylpyridazin-3-yl]-N-[(3R)-1-(oxetan-3-yl)piperidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[6-(2-hydroxy-4-isocyanophenyl)-5-methylpyridazin-3-yl]-N-[(3R)-1-(oxetan-3-yl)piperidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[6-(2-hydroxy-4-isocyanophenyl)-5-methylpyridazin-3-yl]-N-[(3R)-1-(oxetan-3-yl)piperidin-3-yl]carbamate is [C-]#[N+]c1ccc(-c2nnc(N(C(=O)OCc3ccccc3)[C@@H]3CCCN(C4COC4)C3)cc2C)c(O)c1.
What is the InChIKey of benzyl N-[6-(2-hydroxy-4-isocyanophenyl)-5-methylpyridazin-3-yl]-N-[(3R)-1-(oxetan-3-yl)piperidin-3-yl]carbamate?
The InChIKey is AEYBOHLGGHEVHH-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-19-13-26(30-31-27(19)24-11-10-21(29-2)14-25(24)34)33(28(35)37-16-20-7-4-3-5-8-20)22-9-6-12-32(15-22)23-17-36-18-23/h3-5,7-8,10-11,13-14,22-23,34H,6,9,12,15-18H2,1H3/t22-/m1/s1.
What are the key properties of benzyl N-[6-(2-hydroxy-4-isocyanophenyl)-5-methylpyridazin-3-yl]-N-[(3R)-1-(oxetan-3-yl)piperidin-3-yl]carbamate?
benzyl N-[6-(2-hydroxy-4-isocyanophenyl)-5-methylpyridazin-3-yl]-N-[(3R)-1-(oxetan-3-yl)piperidin-3-yl]carbamate has a molecular weight of 499.57 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-(2-hydroxy-4-isocyanophenyl)-5-methylpyridazin-3-yl]-N-[(3R)-1-(oxetan-3-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 171586062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).