1-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C38H51N7O4 — CID 129277107

IUPAC1-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCC1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(CN(CCO)CCO)cc(C(C)(C)C)c4)c4ccccc43)cn12
InChIInChI=1S/C38H51N7O4/c1-26-9-7-8-16-44(26)37-42-41-35-15-12-30(25-45(35)37)49-34-14-13-33(31-10-5-6-11-32(31)34)40-36(48)39-29-22-27(21-28(23-29)38(2,3)4)24-43(17-19-46)18-20-47/h5-6,10-12,15,21-23,25-26,33-34,46-47H,7-9,13-14,16-20,24H2,1-4H3,(H2,39,40,48)/t26?,33-,34+/m0/s1
InChIKeyWJTKPHOXFNNEHE-QTSVPKBSSA-N
MW669.87 g/mol
LogP5.97
Rot. Bonds11

About 1-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 129277107) has the molecular formula C38H51N7O4 and a molecular weight of 669.87 g/mol. Its IUPAC name is 1-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
PubChem CID129277107
Molecular FormulaC38H51N7O4
Molecular Weight669.87 g/mol
Exact Mass669.40
IUPAC Name1-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCC1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(CN(CCO)CCO)cc(C(C)(C)C)c4)c4ccccc43)cn12
InChIInChI=1S/C38H51N7O4/c1-26-9-7-8-16-44(26)37-42-41-35-15-12-30(25-45(35)37)49-34-14-13-33(31-10-5-6-11-32(31)34)40-36(48)39-29-22-27(21-28(23-29)38(2,3)4)24-43(17-19-46)18-20-47/h5-6,10-12,15,21-23,25-26,33-34,46-47H,7-9,13-14,16-20,24H2,1-4H3,(H2,39,40,48)/t26?,33-,34+/m0/s1
InChIKeyWJTKPHOXFNNEHE-QTSVPKBSSA-N
XLogP5.97
TPSA127.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.87
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-1-yl)-[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-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The IUPAC name of 1-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 129277107) is 1-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-1-yl)-[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-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The canonical SMILES for 1-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is CC1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(CN(CCO)CCO)cc(C(C)(C)C)c4)c4ccccc43)cn12.
What is the InChIKey of 1-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The InChIKey is WJTKPHOXFNNEHE-QTSVPKBSSA-N. The full InChI is InChI=1S/C38H51N7O4/c1-26-9-7-8-16-44(26)37-42-41-35-15-12-30(25-45(35)37)49-34-14-13-33(31-10-5-6-11-32(31)34)40-36(48)39-29-22-27(21-28(23-29)38(2,3)4)24-43(17-19-46)18-20-47/h5-6,10-12,15,21-23,25-26,33-34,46-47H,7-9,13-14,16-20,24H2,1-4H3,(H2,39,40,48)/t26?,33-,34+/m0/s1.
What are the key properties of 1-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
1-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 669.87 g/mol, XLogP of 5.97, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-tert-butylphenyl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 129277107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).