N-[3-tert-butyl-5-(hydroxymethyl)phenyl]-4-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

C37H47N5O3 — CID 129311099

IUPACN-[3-tert-butyl-5-(hydroxymethyl)phenyl]-4-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
SMILESCN1CCC[C@@]1(C)c1nnc2ccc(O[C@@H]3CC[C@H](CCCC(=O)Nc4cc(CO)cc(C(C)(C)C)c4)c4ccccc43)cn12
InChIInChI=1S/C37H47N5O3/c1-36(2,3)27-20-25(24-43)21-28(22-27)38-34(44)13-8-10-26-14-16-32(31-12-7-6-11-30(26)31)45-29-15-17-33-39-40-35(42(33)23-29)37(4)18-9-19-41(37)5/h6-7,11-12,15,17,20-23,26,32,43H,8-10,13-14,16,18-19,24H2,1-5H3,(H,38,44)/t26-,32+,37-/m0/s1
InChIKeyPFJSIMUXQAHITI-GSHOFJDWSA-N
MW609.82 g/mol
LogP7.27
Rot. Bonds9

About N-[3-tert-butyl-5-(hydroxymethyl)phenyl]-4-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

N-[3-tert-butyl-5-(hydroxymethyl)phenyl]-4-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (PubChem CID 129311099) has the molecular formula C37H47N5O3 and a molecular weight of 609.82 g/mol. Its IUPAC name is N-[3-tert-butyl-5-(hydroxymethyl)phenyl]-4-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.

Molecular Properties

Compound NameN-[3-tert-butyl-5-(hydroxymethyl)phenyl]-4-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
PubChem CID129311099
Molecular FormulaC37H47N5O3
Molecular Weight609.82 g/mol
Exact Mass609.37
IUPAC NameN-[3-tert-butyl-5-(hydroxymethyl)phenyl]-4-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
SMILESCN1CCC[C@@]1(C)c1nnc2ccc(O[C@@H]3CC[C@H](CCCC(=O)Nc4cc(CO)cc(C(C)(C)C)c4)c4ccccc43)cn12
InChIInChI=1S/C37H47N5O3/c1-36(2,3)27-20-25(24-43)21-28(22-27)38-34(44)13-8-10-26-14-16-32(31-12-7-6-11-30(26)31)45-29-15-17-33-39-40-35(42(33)23-29)37(4)18-9-19-41(37)5/h6-7,11-12,15,17,20-23,26,32,43H,8-10,13-14,16,18-19,24H2,1-5H3,(H,38,44)/t26-,32+,37-/m0/s1
InChIKeyPFJSIMUXQAHITI-GSHOFJDWSA-N
XLogP7.27
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.82
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-tert-butyl-5-(hydroxymethyl)phenyl]-4-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-5-(hydroxymethyl)phenyl]-4-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The IUPAC name of N-[3-tert-butyl-5-(hydroxymethyl)phenyl]-4-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (CID 129311099) is N-[3-tert-butyl-5-(hydroxymethyl)phenyl]-4-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.
What is the SMILES notation for N-[3-tert-butyl-5-(hydroxymethyl)phenyl]-4-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The canonical SMILES for N-[3-tert-butyl-5-(hydroxymethyl)phenyl]-4-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is CN1CCC[C@@]1(C)c1nnc2ccc(O[C@@H]3CC[C@H](CCCC(=O)Nc4cc(CO)cc(C(C)(C)C)c4)c4ccccc43)cn12.
What is the InChIKey of N-[3-tert-butyl-5-(hydroxymethyl)phenyl]-4-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The InChIKey is PFJSIMUXQAHITI-GSHOFJDWSA-N. The full InChI is InChI=1S/C37H47N5O3/c1-36(2,3)27-20-25(24-43)21-28(22-27)38-34(44)13-8-10-26-14-16-32(31-12-7-6-11-30(26)31)45-29-15-17-33-39-40-35(42(33)23-29)37(4)18-9-19-41(37)5/h6-7,11-12,15,17,20-23,26,32,43H,8-10,13-14,16,18-19,24H2,1-5H3,(H,38,44)/t26-,32+,37-/m0/s1.
What are the key properties of N-[3-tert-butyl-5-(hydroxymethyl)phenyl]-4-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
N-[3-tert-butyl-5-(hydroxymethyl)phenyl]-4-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide has a molecular weight of 609.82 g/mol, XLogP of 7.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-5-(hydroxymethyl)phenyl]-4-[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is sourced from PubChem (CID 129311099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).