1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(tert-butylamino)methyl]-1H-pyrazol-3-yl]urea

C20H26N6O2 — CID 58741071

IUPAC1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(tert-butylamino)methyl]-1H-pyrazol-3-yl]urea
SMILESCC(C)(C)NCc1cc(NC(=O)Nc2cccc3c2[C@@H]2CCCN2C3=O)n[nH]1
InChIInChI=1S/C20H26N6O2/c1-20(2,3)21-11-12-10-16(25-24-12)23-19(28)22-14-7-4-6-13-17(14)15-8-5-9-26(15)18(13)27/h4,6-7,10,15,21H,5,8-9,11H2,1-3H3,(H3,22,23,24,25,28)/t15-/m0/s1
InChIKeyGTZWWDDACCTQQM-HNNXBMFYSA-N
MW382.47 g/mol
LogP3.23
Rot. Bonds4

About 1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(tert-butylamino)methyl]-1H-pyrazol-3-yl]urea

1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(tert-butylamino)methyl]-1H-pyrazol-3-yl]urea (PubChem CID 58741071) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(tert-butylamino)methyl]-1H-pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(tert-butylamino)methyl]-1H-pyrazol-3-yl]urea
PubChem CID58741071
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(tert-butylamino)methyl]-1H-pyrazol-3-yl]urea
SMILESCC(C)(C)NCc1cc(NC(=O)Nc2cccc3c2[C@@H]2CCCN2C3=O)n[nH]1
InChIInChI=1S/C20H26N6O2/c1-20(2,3)21-11-12-10-16(25-24-12)23-19(28)22-14-7-4-6-13-17(14)15-8-5-9-26(15)18(13)27/h4,6-7,10,15,21H,5,8-9,11H2,1-3H3,(H3,22,23,24,25,28)/t15-/m0/s1
InChIKeyGTZWWDDACCTQQM-HNNXBMFYSA-N
XLogP3.23
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(tert-butylamino)methyl]-1H-pyrazol-3-yl]urea?
The IUPAC name of 1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(tert-butylamino)methyl]-1H-pyrazol-3-yl]urea (CID 58741071) is 1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(tert-butylamino)methyl]-1H-pyrazol-3-yl]urea.
What is the SMILES notation for 1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(tert-butylamino)methyl]-1H-pyrazol-3-yl]urea?
The canonical SMILES for 1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(tert-butylamino)methyl]-1H-pyrazol-3-yl]urea is CC(C)(C)NCc1cc(NC(=O)Nc2cccc3c2[C@@H]2CCCN2C3=O)n[nH]1.
What is the InChIKey of 1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(tert-butylamino)methyl]-1H-pyrazol-3-yl]urea?
The InChIKey is GTZWWDDACCTQQM-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-20(2,3)21-11-12-10-16(25-24-12)23-19(28)22-14-7-4-6-13-17(14)15-8-5-9-26(15)18(13)27/h4,6-7,10,15,21H,5,8-9,11H2,1-3H3,(H3,22,23,24,25,28)/t15-/m0/s1.
What are the key properties of 1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(tert-butylamino)methyl]-1H-pyrazol-3-yl]urea?
1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(tert-butylamino)methyl]-1H-pyrazol-3-yl]urea has a molecular weight of 382.47 g/mol, XLogP of 3.23, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(tert-butylamino)methyl]-1H-pyrazol-3-yl]urea is sourced from PubChem (CID 58741071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).