[3-[1-[[4-(diethylamino)cyclohexyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-hydroxypyrrolidine-1-carboxylate

C31H44N6O6S — CID 154052211

IUPAC[3-[1-[[4-(diethylamino)cyclohexyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-hydroxypyrrolidine-1-carboxylate
SMILESCCN(CC)C1CCC(S(=O)(=O)NC(COCc2ccccc2)c2nnc3cccc(COC(=O)N4CCC(O)C4)n23)CC1
InChIInChI=1S/C31H44N6O6S/c1-3-35(4-2)24-13-15-27(16-14-24)44(40,41)34-28(22-42-20-23-9-6-5-7-10-23)30-33-32-29-12-8-11-25(37(29)30)21-43-31(39)36-18-17-26(38)19-36/h5-12,24,26-28,34,38H,3-4,13-22H2,1-2H3
InChIKeyRARCRNFICHQLCM-UHFFFAOYSA-N
MW628.80 g/mol
LogP3.26
Rot. Bonds13

About [3-[1-[[4-(diethylamino)cyclohexyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-hydroxypyrrolidine-1-carboxylate

[3-[1-[[4-(diethylamino)cyclohexyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-hydroxypyrrolidine-1-carboxylate (PubChem CID 154052211) has the molecular formula C31H44N6O6S and a molecular weight of 628.80 g/mol. Its IUPAC name is [3-[1-[[4-(diethylamino)cyclohexyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[3-[1-[[4-(diethylamino)cyclohexyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-hydroxypyrrolidine-1-carboxylate
PubChem CID154052211
Molecular FormulaC31H44N6O6S
Molecular Weight628.80 g/mol
Exact Mass628.30
IUPAC Name[3-[1-[[4-(diethylamino)cyclohexyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-hydroxypyrrolidine-1-carboxylate
SMILESCCN(CC)C1CCC(S(=O)(=O)NC(COCc2ccccc2)c2nnc3cccc(COC(=O)N4CCC(O)C4)n23)CC1
InChIInChI=1S/C31H44N6O6S/c1-3-35(4-2)24-13-15-27(16-14-24)44(40,41)34-28(22-42-20-23-9-6-5-7-10-23)30-33-32-29-12-8-11-25(37(29)30)21-43-31(39)36-18-17-26(38)19-36/h5-12,24,26-28,34,38H,3-4,13-22H2,1-2H3
InChIKeyRARCRNFICHQLCM-UHFFFAOYSA-N
XLogP3.26
TPSA138.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.80
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [3-[1-[[4-(diethylamino)cyclohexyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-hydroxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

[3-[1-[[3-(diethylamino)cyclobutyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate
CID 69275244
3-(diethylamino)-N-[1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]cyclobutane-1-sulfonamide
CID 69274330
[3-(5-amino-5-methyl-3-methylidene-4-oxo-1-phenylmethoxyhexan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate
CID 153229995
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl thiomorpholine-4-carboxylate;methane
CID 158565574
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-oxopiperazine-1-carboxylate
CID 58784008
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate
CID 58783772
[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58784160
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(oxan-4-yl)carbamate
CID 58784145
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate;hydrochloride
CID 72941845
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[2-(dimethylamino)-2-oxoethyl]-N-methylcarbamate
CID 58783646
[3-[(1S)-1-[(2-formamido-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate
CID 58783660
2-[ethyl-(1-phenylmethoxycarbonylpiperidin-4-yl)amino]acetic acid
CID 66564244

Frequently Asked Questions

What is the IUPAC name of [3-[1-[[4-(diethylamino)cyclohexyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of [3-[1-[[4-(diethylamino)cyclohexyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-hydroxypyrrolidine-1-carboxylate (CID 154052211) is [3-[1-[[4-(diethylamino)cyclohexyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for [3-[1-[[4-(diethylamino)cyclohexyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for [3-[1-[[4-(diethylamino)cyclohexyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-hydroxypyrrolidine-1-carboxylate is CCN(CC)C1CCC(S(=O)(=O)NC(COCc2ccccc2)c2nnc3cccc(COC(=O)N4CCC(O)C4)n23)CC1.
What is the InChIKey of [3-[1-[[4-(diethylamino)cyclohexyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is RARCRNFICHQLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N6O6S/c1-3-35(4-2)24-13-15-27(16-14-24)44(40,41)34-28(22-42-20-23-9-6-5-7-10-23)30-33-32-29-12-8-11-25(37(29)30)21-43-31(39)36-18-17-26(38)19-36/h5-12,24,26-28,34,38H,3-4,13-22H2,1-2H3.
What are the key properties of [3-[1-[[4-(diethylamino)cyclohexyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-hydroxypyrrolidine-1-carboxylate?
[3-[1-[[4-(diethylamino)cyclohexyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 628.80 g/mol, XLogP of 3.26, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[[4-(diethylamino)cyclohexyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 154052211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).