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

C30H29N7O2 — CID 158581962

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)NC2CCc3c(c(-c4ccc5c(c4)C=NC5)nc4ccc5[nH]ncc5c34)C2)no1
InChIInChI=1S/C30H29N7O2/c1-30(2,3)25-12-26(37-39-25)35-29(38)33-19-6-7-20-21(11-19)28(16-4-5-17-13-31-14-18(17)10-16)34-24-9-8-23-22(27(20)24)15-32-36-23/h4-5,8-10,12,14-15,19H,6-7,11,13H2,1-3H3,(H,32,36)(H2,33,35,37,38)
InChIKeyVHXYKDJNPMQCHL-UHFFFAOYSA-N
MW519.61 g/mol
LogP5.68
Rot. Bonds3

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-isoindol-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-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea (PubChem CID 158581962) has the molecular formula C30H29N7O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-isoindol-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-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea
PubChem CID158581962
Molecular FormulaC30H29N7O2
Molecular Weight519.61 g/mol
Exact Mass519.24
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)NC2CCc3c(c(-c4ccc5c(c4)C=NC5)nc4ccc5[nH]ncc5c34)C2)no1
InChIInChI=1S/C30H29N7O2/c1-30(2,3)25-12-26(37-39-25)35-29(38)33-19-6-7-20-21(11-19)28(16-4-5-17-13-31-14-18(17)10-16)34-24-9-8-23-22(27(20)24)15-32-36-23/h4-5,8-10,12,14-15,19H,6-7,11,13H2,1-3H3,(H,32,36)(H2,33,35,37,38)
InChIKeyVHXYKDJNPMQCHL-UHFFFAOYSA-N
XLogP5.68
TPSA121.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

6-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-N-propan-2-yl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 155680827
1-(5-phenyl-1,2-oxazol-3-yl)-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea
CID 97327533
6-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-N-cyclopropyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 155680782
[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 157133911
7-(1H-indazol-5-yl)-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxamide
CID 142445784
6-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-N-(2-hydroxyethyl)-1-methyl-6,7,8,9-tetrahydro-5H-carbazole-4-carboxamide
CID 155680783
N-(4,6-dimethylpyrimidin-2-yl)-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-amine
CID 155151708
1-(6-tert-butylpyridazin-3-yl)-3-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea
CID 97327583
2-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-3-methylphenyl]-1-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]ethanone
CID 161095100
2-[4-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1H-indol-3-yl]piperazin-1-yl]ethanol
CID 155151651
N-(2-pyrrolidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide
CID 171365058
N-(2-piperidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide
CID 165437318

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-isoindol-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-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea (CID 158581962) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-isoindol-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-isoindol-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-isoindol-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(-c4ccc5c(c4)C=NC5)nc4ccc5[nH]ncc5c34)C2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea?
The InChIKey is VHXYKDJNPMQCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O2/c1-30(2,3)25-12-26(37-39-25)35-29(38)33-19-6-7-20-21(11-19)28(16-4-5-17-13-31-14-18(17)10-16)34-24-9-8-23-22(27(20)24)15-32-36-23/h4-5,8-10,12,14-15,19H,6-7,11,13H2,1-3H3,(H,32,36)(H2,33,35,37,38).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-isoindol-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-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea has a molecular weight of 519.61 g/mol, XLogP of 5.68, 3 rotatable bonds, 3 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-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea is sourced from PubChem (CID 158581962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).