1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-pyridin-2-ylurea

C17H16N4O2 — CID 11130623

IUPAC1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-pyridin-2-ylurea
SMILESO=C(Nc1ccccn1)Nc1cccc2c1[C@@H]1CCCN1C2=O
InChIInChI=1S/C17H16N4O2/c22-16-11-5-3-6-12(15(11)13-7-4-10-21(13)16)19-17(23)20-14-8-1-2-9-18-14/h1-3,5-6,8-9,13H,4,7,10H2,(H2,18,19,20,23)/t13-/m0/s1
InChIKeyKLVYMYQTRZCMLE-ZDUSSCGKSA-N
MW308.34 g/mol
LogP3.02
Rot. Bonds2

About 1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-pyridin-2-ylurea

1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-pyridin-2-ylurea (PubChem CID 11130623) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-pyridin-2-ylurea.

Molecular Properties

Compound Name1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-pyridin-2-ylurea
PubChem CID11130623
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-pyridin-2-ylurea
SMILESO=C(Nc1ccccn1)Nc1cccc2c1[C@@H]1CCCN1C2=O
InChIInChI=1S/C17H16N4O2/c22-16-11-5-3-6-12(15(11)13-7-4-10-21(13)16)19-17(23)20-14-8-1-2-9-18-14/h1-3,5-6,8-9,13H,4,7,10H2,(H2,18,19,20,23)/t13-/m0/s1
InChIKeyKLVYMYQTRZCMLE-ZDUSSCGKSA-N
XLogP3.02
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N'-(Pyrrolidino(2,1-B)Isoindolin-4-On-8-Yl)-N-(Pyridin-2-Yl)Urea
CID 445840
Diarylurea deriv. 15
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4-(2-Cyclohexylaminopyridin-4-yl)-6-(piperazin-1-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
CID 46901212
N-[3-[6-(3-pyrrolidin-1-ylpropylamino)-3-pyridinyl]phenyl]benzamide
CID 44526802
3-(1-Methyl-2-Oxo-2,3-Dihydro-1h-Imidazo[4,5-B]pyridin-6-Yl)benzamide
CID 56593154
2-(1,3-dioxoisoindol-2-yl)-N-(4-methylpyridin-2-yl)propanamide
CID 2878113
9-oxo-N-pyridin-2-yl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 24979832
3-(2-fluoroanilino)-2-(5-methylpyridin-2-yl)-3H-isoindol-1-one
CID 5308743
2-(5-Methylpyridin-2-YL)-3-[(pyridin-3-YL)amino]-2,3-dihydro-1H-isoindol-1-one
CID 5308756
3-oxo-N-(5-phenylpyrazin-2-yl)spiro[isoindoline-1,4''-piperidine]-1''-carboxamide
CID 9822252
3-(1-Methyl-1H-indol-3-ylmethylene)-1,3-dihydro-pyrrolo[2,3-b]pyridin-2-one
CID 9943464
3-[4-(4-Pyridin-2-yl-piperazine-1-yl)-butyl]-1,3-dihydro-2H-indol-2-one
CID 11667458

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-pyridin-2-ylurea?
The IUPAC name of 1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-pyridin-2-ylurea (CID 11130623) is 1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-pyridin-2-ylurea.
What is the SMILES notation for 1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-pyridin-2-ylurea?
The canonical SMILES for 1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-pyridin-2-ylurea is O=C(Nc1ccccn1)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-pyridin-2-ylurea?
The InChIKey is KLVYMYQTRZCMLE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16N4O2/c22-16-11-5-3-6-12(15(11)13-7-4-10-21(13)16)19-17(23)20-14-8-1-2-9-18-14/h1-3,5-6,8-9,13H,4,7,10H2,(H2,18,19,20,23)/t13-/m0/s1.
What are the key properties of 1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-pyridin-2-ylurea?
1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-pyridin-2-ylurea has a molecular weight of 308.34 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 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-pyridin-2-ylurea is sourced from PubChem (CID 11130623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).