1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[[[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]methyl]-1H-pyrazol-3-yl]urea

C25H25ClN6O2 — CID 5330583

IUPAC1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[[[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]methyl]-1H-pyrazol-3-yl]urea
SMILESO=C(Nc1cc(CN[C@H]2Cc3ccc(Cl)cc3C2)[nH]n1)Nc1cccc2c1[C@@H]1CCCN1C2=O
InChIInChI=1S/C25H25ClN6O2/c26-16-7-6-14-10-17(11-15(14)9-16)27-13-18-12-22(31-30-18)29-25(34)28-20-4-1-3-19-23(20)21-5-2-8-32(21)24(19)33/h1,3-4,6-7,9,12,17,21,27H,2,5,8,10-11,13H2,(H3,28,29,30,31,34)/t17-,21-/m0/s1
InChIKeyCGHADMRBCNGDHX-UWJYYQICSA-N
MW476.97 g/mol
LogP4.25
Rot. Bonds5

About 1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[[[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]methyl]-1H-pyrazol-3-yl]urea

1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[[[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]methyl]-1H-pyrazol-3-yl]urea (PubChem CID 5330583) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is 1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[[[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]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-[[[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]methyl]-1H-pyrazol-3-yl]urea
PubChem CID5330583
Molecular FormulaC25H25ClN6O2
Molecular Weight476.97 g/mol
Exact Mass476.17
IUPAC Name1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[[[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]methyl]-1H-pyrazol-3-yl]urea
SMILESO=C(Nc1cc(CN[C@H]2Cc3ccc(Cl)cc3C2)[nH]n1)Nc1cccc2c1[C@@H]1CCCN1C2=O
InChIInChI=1S/C25H25ClN6O2/c26-16-7-6-14-10-17(11-15(14)9-16)27-13-18-12-22(31-30-18)29-25(34)28-20-4-1-3-19-23(20)21-5-2-8-32(21)24(19)33/h1,3-4,6-7,9,12,17,21,27H,2,5,8,10-11,13H2,(H3,28,29,30,31,34)/t17-,21-/m0/s1
InChIKeyCGHADMRBCNGDHX-UWJYYQICSA-N
XLogP4.25
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[[[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]methyl]-1H-pyrazol-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]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-[[[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]methyl]-1H-pyrazol-3-yl]urea (CID 5330583) is 1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[[[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]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-[[[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]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-[[[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]methyl]-1H-pyrazol-3-yl]urea is O=C(Nc1cc(CN[C@H]2Cc3ccc(Cl)cc3C2)[nH]n1)Nc1cccc2c1[C@@H]1CCCN1C2=O.
What is the InChIKey of 1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[[[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]methyl]-1H-pyrazol-3-yl]urea?
The InChIKey is CGHADMRBCNGDHX-UWJYYQICSA-N. The full InChI is InChI=1S/C25H25ClN6O2/c26-16-7-6-14-10-17(11-15(14)9-16)27-13-18-12-22(31-30-18)29-25(34)28-20-4-1-3-19-23(20)21-5-2-8-32(21)24(19)33/h1,3-4,6-7,9,12,17,21,27H,2,5,8,10-11,13H2,(H3,28,29,30,31,34)/t17-,21-/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-[[[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]methyl]-1H-pyrazol-3-yl]urea?
1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[[[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]methyl]-1H-pyrazol-3-yl]urea has a molecular weight of 476.97 g/mol, XLogP of 4.25, 5 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-[[[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]methyl]-1H-pyrazol-3-yl]urea is sourced from PubChem (CID 5330583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).