N-[5-tert-butyl-3-[[(1S,4R)-1-formyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-4H-naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide

C37H43N7O5 — CID 155315023

IUPACN-[5-tert-butyl-3-[[(1S,4R)-1-formyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-4H-naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide
SMILESCOc1c(NC(C)=O)cc(C(C)(C)C)cc1NC(=O)N[C@@]1(C=O)C=C[C@@H](Oc2ccc3nnc([C@@H]4CCCCN4C)n3c2)c2ccccc21
InChIInChI=1S/C37H43N7O5/c1-23(46)38-28-19-24(36(2,3)4)20-29(33(28)48-6)39-35(47)40-37(22-45)17-16-31(26-11-7-8-12-27(26)37)49-25-14-15-32-41-42-34(44(32)21-25)30-13-9-10-18-43(30)5/h7-8,11-12,14-17,19-22,30-31H,9-10,13,18H2,1-6H3,(H,38,46)(H2,39,40,47)/t30-,31+,37+/m0/s1
InChIKeyGVXNCUDSBWRINA-VJZHPIFNSA-N
MW665.80 g/mol
LogP6.06
Rot. Bonds8

About N-[5-tert-butyl-3-[[(1S,4R)-1-formyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-4H-naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide

N-[5-tert-butyl-3-[[(1S,4R)-1-formyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-4H-naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide (PubChem CID 155315023) has the molecular formula C37H43N7O5 and a molecular weight of 665.80 g/mol. Its IUPAC name is N-[5-tert-butyl-3-[[(1S,4R)-1-formyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-4H-naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-[[(1S,4R)-1-formyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-4H-naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide
PubChem CID155315023
Molecular FormulaC37H43N7O5
Molecular Weight665.80 g/mol
Exact Mass665.33
IUPAC NameN-[5-tert-butyl-3-[[(1S,4R)-1-formyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-4H-naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide
SMILESCOc1c(NC(C)=O)cc(C(C)(C)C)cc1NC(=O)N[C@@]1(C=O)C=C[C@@H](Oc2ccc3nnc([C@@H]4CCCCN4C)n3c2)c2ccccc21
InChIInChI=1S/C37H43N7O5/c1-23(46)38-28-19-24(36(2,3)4)20-29(33(28)48-6)39-35(47)40-37(22-45)17-16-31(26-11-7-8-12-27(26)37)49-25-14-15-32-41-42-34(44(32)21-25)30-13-9-10-18-43(30)5/h7-8,11-12,14-17,19-22,30-31H,9-10,13,18H2,1-6H3,(H,38,46)(H2,39,40,47)/t30-,31+,37+/m0/s1
InChIKeyGVXNCUDSBWRINA-VJZHPIFNSA-N
XLogP6.06
TPSA139.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.80
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-[[(1S,4R)-1-formyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-4H-naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide?
The IUPAC name of N-[5-tert-butyl-3-[[(1S,4R)-1-formyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-4H-naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide (CID 155315023) is N-[5-tert-butyl-3-[[(1S,4R)-1-formyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-4H-naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide.
What is the SMILES notation for N-[5-tert-butyl-3-[[(1S,4R)-1-formyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-4H-naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide?
The canonical SMILES for N-[5-tert-butyl-3-[[(1S,4R)-1-formyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-4H-naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide is COc1c(NC(C)=O)cc(C(C)(C)C)cc1NC(=O)N[C@@]1(C=O)C=C[C@@H](Oc2ccc3nnc([C@@H]4CCCCN4C)n3c2)c2ccccc21.
What is the InChIKey of N-[5-tert-butyl-3-[[(1S,4R)-1-formyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-4H-naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide?
The InChIKey is GVXNCUDSBWRINA-VJZHPIFNSA-N. The full InChI is InChI=1S/C37H43N7O5/c1-23(46)38-28-19-24(36(2,3)4)20-29(33(28)48-6)39-35(47)40-37(22-45)17-16-31(26-11-7-8-12-27(26)37)49-25-14-15-32-41-42-34(44(32)21-25)30-13-9-10-18-43(30)5/h7-8,11-12,14-17,19-22,30-31H,9-10,13,18H2,1-6H3,(H,38,46)(H2,39,40,47)/t30-,31+,37+/m0/s1.
What are the key properties of N-[5-tert-butyl-3-[[(1S,4R)-1-formyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-4H-naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide?
N-[5-tert-butyl-3-[[(1S,4R)-1-formyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-4H-naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide has a molecular weight of 665.80 g/mol, XLogP of 6.06, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-[[(1S,4R)-1-formyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-4H-naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide is sourced from PubChem (CID 155315023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).