1-[4-tert-butyl-6-[4-[2-hydroxyethyl(methyl)amino]butanoyl]-2-pyridinyl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C37H49N7O4 — CID 157092285

IUPAC1-[4-tert-butyl-6-[4-[2-hydroxyethyl(methyl)amino]butanoyl]-2-pyridinyl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCN(CCO)CCCC(=O)c1cc(C(C)(C)C)cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)(C)C)n4c3)c3ccccc32)n1
InChIInChI=1S/C37H49N7O4/c1-36(2,3)24-21-29(30(46)13-10-18-43(7)19-20-45)38-32(22-24)40-35(47)39-28-15-16-31(27-12-9-8-11-26(27)28)48-25-14-17-33-41-42-34(37(4,5)6)44(33)23-25/h8-9,11-12,14,17,21-23,28,31,45H,10,13,15-16,18-20H2,1-7H3,(H2,38,39,40,47)/t28-,31+/m0/s1
InChIKeyAEULWZXGHOSQMA-QCENPCRXSA-N
MW655.84 g/mol
LogP6.38
Rot. Bonds11

About 1-[4-tert-butyl-6-[4-[2-hydroxyethyl(methyl)amino]butanoyl]-2-pyridinyl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-[4-tert-butyl-6-[4-[2-hydroxyethyl(methyl)amino]butanoyl]-2-pyridinyl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 157092285) has the molecular formula C37H49N7O4 and a molecular weight of 655.84 g/mol. Its IUPAC name is 1-[4-tert-butyl-6-[4-[2-hydroxyethyl(methyl)amino]butanoyl]-2-pyridinyl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[4-tert-butyl-6-[4-[2-hydroxyethyl(methyl)amino]butanoyl]-2-pyridinyl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
PubChem CID157092285
Molecular FormulaC37H49N7O4
Molecular Weight655.84 g/mol
Exact Mass655.38
IUPAC Name1-[4-tert-butyl-6-[4-[2-hydroxyethyl(methyl)amino]butanoyl]-2-pyridinyl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCN(CCO)CCCC(=O)c1cc(C(C)(C)C)cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)(C)C)n4c3)c3ccccc32)n1
InChIInChI=1S/C37H49N7O4/c1-36(2,3)24-21-29(30(46)13-10-18-43(7)19-20-45)38-32(22-24)40-35(47)39-28-15-16-31(27-12-9-8-11-26(27)28)48-25-14-17-33-41-42-34(37(4,5)6)44(33)23-25/h8-9,11-12,14,17,21-23,28,31,45H,10,13,15-16,18-20H2,1-7H3,(H2,38,39,40,47)/t28-,31+/m0/s1
InChIKeyAEULWZXGHOSQMA-QCENPCRXSA-N
XLogP6.38
TPSA133.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.84
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[4-tert-butyl-6-[4-[2-hydroxyethyl(methyl)amino]butanoyl]-2-pyridinyl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-tert-butyl-6-[4-[2-hydroxyethyl(methyl)amino]butanoyl]-2-pyridinyl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The IUPAC name of 1-[4-tert-butyl-6-[4-[2-hydroxyethyl(methyl)amino]butanoyl]-2-pyridinyl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 157092285) is 1-[4-tert-butyl-6-[4-[2-hydroxyethyl(methyl)amino]butanoyl]-2-pyridinyl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.
What is the SMILES notation for 1-[4-tert-butyl-6-[4-[2-hydroxyethyl(methyl)amino]butanoyl]-2-pyridinyl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The canonical SMILES for 1-[4-tert-butyl-6-[4-[2-hydroxyethyl(methyl)amino]butanoyl]-2-pyridinyl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is CN(CCO)CCCC(=O)c1cc(C(C)(C)C)cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)(C)C)n4c3)c3ccccc32)n1.
What is the InChIKey of 1-[4-tert-butyl-6-[4-[2-hydroxyethyl(methyl)amino]butanoyl]-2-pyridinyl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The InChIKey is AEULWZXGHOSQMA-QCENPCRXSA-N. The full InChI is InChI=1S/C37H49N7O4/c1-36(2,3)24-21-29(30(46)13-10-18-43(7)19-20-45)38-32(22-24)40-35(47)39-28-15-16-31(27-12-9-8-11-26(27)28)48-25-14-17-33-41-42-34(37(4,5)6)44(33)23-25/h8-9,11-12,14,17,21-23,28,31,45H,10,13,15-16,18-20H2,1-7H3,(H2,38,39,40,47)/t28-,31+/m0/s1.
What are the key properties of 1-[4-tert-butyl-6-[4-[2-hydroxyethyl(methyl)amino]butanoyl]-2-pyridinyl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
1-[4-tert-butyl-6-[4-[2-hydroxyethyl(methyl)amino]butanoyl]-2-pyridinyl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 655.84 g/mol, XLogP of 6.38, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-tert-butyl-6-[4-[2-hydroxyethyl(methyl)amino]butanoyl]-2-pyridinyl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 157092285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).