1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea

C29H28N8O2 — CID 155151830

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)NC2CCc3c(c(-c4ccc5[nH]ncc5c4)nc4ccc5[nH]ncc5c34)C2)no1
InChIInChI=1S/C29H28N8O2/c1-29(2,3)24-12-25(37-39-24)34-28(38)32-17-5-6-18-19(11-17)27(15-4-7-21-16(10-15)13-30-35-21)33-23-9-8-22-20(26(18)23)14-31-36-22/h4,7-10,12-14,17H,5-6,11H2,1-3H3,(H,30,35)(H,31,36)(H2,32,34,37,38)
InChIKeyQKLWDCXJHHCKNL-UHFFFAOYSA-N
MW520.60 g/mol
LogP5.62
Rot. Bonds3

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea (PubChem CID 155151830) has the molecular formula C29H28N8O2 and a molecular weight of 520.60 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea
PubChem CID155151830
Molecular FormulaC29H28N8O2
Molecular Weight520.60 g/mol
Exact Mass520.23
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)NC2CCc3c(c(-c4ccc5[nH]ncc5c4)nc4ccc5[nH]ncc5c34)C2)no1
InChIInChI=1S/C29H28N8O2/c1-29(2,3)24-12-25(37-39-24)34-28(38)32-17-5-6-18-19(11-17)27(15-4-7-21-16(10-15)13-30-35-21)33-23-9-8-22-20(26(18)23)14-31-36-22/h4,7-10,12-14,17H,5-6,11H2,1-3H3,(H,30,35)(H,31,36)(H2,32,34,37,38)
InChIKeyQKLWDCXJHHCKNL-UHFFFAOYSA-N
XLogP5.62
TPSA137.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea (CID 155151830) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea is CC(C)(C)c1cc(NC(=O)NC2CCc3c(c(-c4ccc5[nH]ncc5c4)nc4ccc5[nH]ncc5c34)C2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea?
The InChIKey is QKLWDCXJHHCKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O2/c1-29(2,3)24-12-25(37-39-24)34-28(38)32-17-5-6-18-19(11-17)27(15-4-7-21-16(10-15)13-30-35-21)33-23-9-8-22-20(26(18)23)14-31-36-22/h4,7-10,12-14,17H,5-6,11H2,1-3H3,(H,30,35)(H,31,36)(H2,32,34,37,38).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea has a molecular weight of 520.60 g/mol, XLogP of 5.62, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea is sourced from PubChem (CID 155151830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).