1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[5-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-4-(pyrrolidin-1-ylmethyl)-1H-indole-2-carbonyl]-1-benzofuran-5-yl]urea

C41H51N7O6 — CID 174268799

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[5-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-4-(pyrrolidin-1-ylmethyl)-1H-indole-2-carbonyl]-1-benzofuran-5-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc3oc(C(=O)c4cc5c(CN6CCCC6)c(OC(O)N6CCC(N7CCCCC7)CC6)ccc5[nH]4)cc3c2)no1
InChIInChI=1S/C41H51N7O6/c1-41(2,3)36-24-37(45-54-36)44-39(50)42-27-9-11-33-26(21-27)22-35(52-33)38(49)32-23-29-30(25-46-15-7-8-16-46)34(12-10-31(29)43-32)53-40(51)48-19-13-28(14-20-48)47-17-5-4-6-18-47/h9-12,21-24,28,40,43,51H,4-8,13-20,25H2,1-3H3,(H2,42,44,45,50)
InChIKeyHIPWKJYOGHZNAZ-UHFFFAOYSA-N
MW737.90 g/mol
LogP7.28
Rot. Bonds10

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[5-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-4-(pyrrolidin-1-ylmethyl)-1H-indole-2-carbonyl]-1-benzofuran-5-yl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[5-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-4-(pyrrolidin-1-ylmethyl)-1H-indole-2-carbonyl]-1-benzofuran-5-yl]urea (PubChem CID 174268799) has the molecular formula C41H51N7O6 and a molecular weight of 737.90 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[5-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-4-(pyrrolidin-1-ylmethyl)-1H-indole-2-carbonyl]-1-benzofuran-5-yl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[5-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-4-(pyrrolidin-1-ylmethyl)-1H-indole-2-carbonyl]-1-benzofuran-5-yl]urea
PubChem CID174268799
Molecular FormulaC41H51N7O6
Molecular Weight737.90 g/mol
Exact Mass737.39
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[5-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-4-(pyrrolidin-1-ylmethyl)-1H-indole-2-carbonyl]-1-benzofuran-5-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc3oc(C(=O)c4cc5c(CN6CCCC6)c(OC(O)N6CCC(N7CCCCC7)CC6)ccc5[nH]4)cc3c2)no1
InChIInChI=1S/C41H51N7O6/c1-41(2,3)36-24-37(45-54-36)44-39(50)42-27-9-11-33-26(21-27)22-35(52-33)38(49)32-23-29-30(25-46-15-7-8-16-46)34(12-10-31(29)43-32)53-40(51)48-19-13-28(14-20-48)47-17-5-4-6-18-47/h9-12,21-24,28,40,43,51H,4-8,13-20,25H2,1-3H3,(H2,42,44,45,50)
InChIKeyHIPWKJYOGHZNAZ-UHFFFAOYSA-N
XLogP7.28
TPSA152.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.90
LogP ≤ 57.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[5-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-4-(pyrrolidin-1-ylmethyl)-1H-indole-2-carbonyl]-1-benzofuran-5-yl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[5-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-4-(pyrrolidin-1-ylmethyl)-1H-indole-2-carbonyl]-1-benzofuran-5-yl]urea (CID 174268799) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[5-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-4-(pyrrolidin-1-ylmethyl)-1H-indole-2-carbonyl]-1-benzofuran-5-yl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[5-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-4-(pyrrolidin-1-ylmethyl)-1H-indole-2-carbonyl]-1-benzofuran-5-yl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[5-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-4-(pyrrolidin-1-ylmethyl)-1H-indole-2-carbonyl]-1-benzofuran-5-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc3oc(C(=O)c4cc5c(CN6CCCC6)c(OC(O)N6CCC(N7CCCCC7)CC6)ccc5[nH]4)cc3c2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[5-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-4-(pyrrolidin-1-ylmethyl)-1H-indole-2-carbonyl]-1-benzofuran-5-yl]urea?
The InChIKey is HIPWKJYOGHZNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N7O6/c1-41(2,3)36-24-37(45-54-36)44-39(50)42-27-9-11-33-26(21-27)22-35(52-33)38(49)32-23-29-30(25-46-15-7-8-16-46)34(12-10-31(29)43-32)53-40(51)48-19-13-28(14-20-48)47-17-5-4-6-18-47/h9-12,21-24,28,40,43,51H,4-8,13-20,25H2,1-3H3,(H2,42,44,45,50).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[5-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-4-(pyrrolidin-1-ylmethyl)-1H-indole-2-carbonyl]-1-benzofuran-5-yl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[5-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-4-(pyrrolidin-1-ylmethyl)-1H-indole-2-carbonyl]-1-benzofuran-5-yl]urea has a molecular weight of 737.90 g/mol, XLogP of 7.28, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[5-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-4-(pyrrolidin-1-ylmethyl)-1H-indole-2-carbonyl]-1-benzofuran-5-yl]urea is sourced from PubChem (CID 174268799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).