1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-morpholin-4-ylethyl)urea

C30H39N5O6 — CID 98423294

About 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-morpholin-4-ylethyl)urea

1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-morpholin-4-ylethyl)urea (PubChem CID 98423294) has the molecular formula C30H39N5O6 and a molecular weight of 565.67 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

• Compound Name: 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-morpholin-4-ylethyl)urea
• PubChem CID: 98423294
• Molecular Formula: C30H39N5O6
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.29
• IUPAC Name: 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-morpholin-4-ylethyl)urea
• SMILES: COc1ccc(C2=NN(C(=O)CN(CCN3CCOCC3)C(=O)NC(C)(C)C)[C@H](c3ccc4c(c3)OCO4)C2)cc1
• InChI: InChI=1S/C30H39N5O6/c1-30(2,3)31-29(37)34(12-11-33-13-15-39-16-14-33)19-28(36)35-25(22-7-10-26-27(17-22)41-20-40-26)18-24(32-35)21-5-8-23(38-4)9-6-21/h5-10,17,25H,11-16,18-20H2,1-4H3,(H,31,37)/t25-/m0/s1
• InChIKey: YRAMUCIGMHJOOP-VWLOTQADSA-N
• XLogP: 3.24
• TPSA: 105.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-morpholin-4-ylethyl)urea?

The IUPAC name of 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-morpholin-4-ylethyl)urea (CID 98423294) is 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-morpholin-4-ylethyl)urea.

What is the SMILES notation for 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-morpholin-4-ylethyl)urea?

The canonical SMILES for 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-morpholin-4-ylethyl)urea is COc1ccc(C2=NN(C(=O)CN(CCN3CCOCC3)C(=O)NC(C)(C)C)[C@H](c3ccc4c(c3)OCO4)C2)cc1.

What is the InChIKey of 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-morpholin-4-ylethyl)urea?

The InChIKey is YRAMUCIGMHJOOP-VWLOTQADSA-N. The full InChI is InChI=1S/C30H39N5O6/c1-30(2,3)31-29(37)34(12-11-33-13-15-39-16-14-33)19-28(36)35-25(22-7-10-26-27(17-22)41-20-40-26)18-24(32-35)21-5-8-23(38-4)9-6-21/h5-10,17,25H,11-16,18-20H2,1-4H3,(H,31,37)/t25-/m0/s1.

What are the key properties of 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-morpholin-4-ylethyl)urea?

1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 565.67 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 98423294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).