N-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-3-yl]propyl]-[(3R)-3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl]amino]methyl]formamide

C34H39N9O3 — CID 155613566

IUPACN-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-3-yl]propyl]-[(3R)-3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl]amino]methyl]formamide
SMILESNc1cc(C(CCN(CNC=O)C23CCC(c4ccccc4)(CC2)[C@H](O)C3)c2ccn(Cc3cccc(O)c3)n2)c2n[nH]nc2n1
InChIInChI=1S/C34H39N9O3/c35-30-18-27(31-32(37-30)39-41-38-31)26(28-10-16-43(40-28)20-23-5-4-8-25(45)17-23)9-15-42(21-36-22-44)33-11-13-34(14-12-33,29(46)19-33)24-6-2-1-3-7-24/h1-8,10,16-18,22,26,29,45-46H,9,11-15,19-21H2,(H,36,44)(H3,35,37,38,39,41)/t26?,29-,33?,34?/m1/s1
InChIKeyWLGZKPBTLDVNEY-ZKJKZDHBSA-N
MW621.75 g/mol
LogP3.43
Rot. Bonds12

About N-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-3-yl]propyl]-[(3R)-3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl]amino]methyl]formamide

N-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-3-yl]propyl]-[(3R)-3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl]amino]methyl]formamide (PubChem CID 155613566) has the molecular formula C34H39N9O3 and a molecular weight of 621.75 g/mol. Its IUPAC name is N-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-3-yl]propyl]-[(3R)-3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl]amino]methyl]formamide.

Molecular Properties

Compound NameN-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-3-yl]propyl]-[(3R)-3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl]amino]methyl]formamide
PubChem CID155613566
Molecular FormulaC34H39N9O3
Molecular Weight621.75 g/mol
Exact Mass621.32
IUPAC NameN-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-3-yl]propyl]-[(3R)-3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl]amino]methyl]formamide
SMILESNc1cc(C(CCN(CNC=O)C23CCC(c4ccccc4)(CC2)[C@H](O)C3)c2ccn(Cc3cccc(O)c3)n2)c2n[nH]nc2n1
InChIInChI=1S/C34H39N9O3/c35-30-18-27(31-32(37-30)39-41-38-31)26(28-10-16-43(40-28)20-23-5-4-8-25(45)17-23)9-15-42(21-36-22-44)33-11-13-34(14-12-33,29(46)19-33)24-6-2-1-3-7-24/h1-8,10,16-18,22,26,29,45-46H,9,11-15,19-21H2,(H,36,44)(H3,35,37,38,39,41)/t26?,29-,33?,34?/m1/s1
InChIKeyWLGZKPBTLDVNEY-ZKJKZDHBSA-N
XLogP3.43
TPSA171.10 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.75
LogP ≤ 53.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-3-yl]propyl]-[(3R)-3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl]amino]methyl]formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-3-yl]propyl]-[(3R)-3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl]amino]methyl]formamide?
The IUPAC name of N-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-3-yl]propyl]-[(3R)-3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl]amino]methyl]formamide (CID 155613566) is N-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-3-yl]propyl]-[(3R)-3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl]amino]methyl]formamide.
What is the SMILES notation for N-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-3-yl]propyl]-[(3R)-3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl]amino]methyl]formamide?
The canonical SMILES for N-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-3-yl]propyl]-[(3R)-3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl]amino]methyl]formamide is Nc1cc(C(CCN(CNC=O)C23CCC(c4ccccc4)(CC2)[C@H](O)C3)c2ccn(Cc3cccc(O)c3)n2)c2n[nH]nc2n1.
What is the InChIKey of N-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-3-yl]propyl]-[(3R)-3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl]amino]methyl]formamide?
The InChIKey is WLGZKPBTLDVNEY-ZKJKZDHBSA-N. The full InChI is InChI=1S/C34H39N9O3/c35-30-18-27(31-32(37-30)39-41-38-31)26(28-10-16-43(40-28)20-23-5-4-8-25(45)17-23)9-15-42(21-36-22-44)33-11-13-34(14-12-33,29(46)19-33)24-6-2-1-3-7-24/h1-8,10,16-18,22,26,29,45-46H,9,11-15,19-21H2,(H,36,44)(H3,35,37,38,39,41)/t26?,29-,33?,34?/m1/s1.
What are the key properties of N-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-3-yl]propyl]-[(3R)-3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl]amino]methyl]formamide?
N-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-3-yl]propyl]-[(3R)-3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl]amino]methyl]formamide has a molecular weight of 621.75 g/mol, XLogP of 3.43, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-3-yl]propyl]-[(3R)-3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl]amino]methyl]formamide is sourced from PubChem (CID 155613566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).