[(3aR,6aS)-5-(6-chloro-1H-indazol-4-yl)-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone

C19H22ClN3O3 — CID 138580465

IUPAC[(3aR,6aS)-5-(6-chloro-1H-indazol-4-yl)-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone
SMILESO=C(C1CCOC1)N1C[C@@H]2CC(O)(c3cc(Cl)cc4[nH]ncc34)C[C@@H]2C1
InChIInChI=1S/C19H22ClN3O3/c20-14-3-16(15-7-21-22-17(15)4-14)19(25)5-12-8-23(9-13(12)6-19)18(24)11-1-2-26-10-11/h3-4,7,11-13,25H,1-2,5-6,8-10H2,(H,21,22)/t11?,12-,13+,19?
InChIKeyLXJMXMIXFVCJKI-ZCXICMAXSA-N
MW375.86 g/mol
LogP2.31
Rot. Bonds2

About [(3aR,6aS)-5-(6-chloro-1H-indazol-4-yl)-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone

[(3aR,6aS)-5-(6-chloro-1H-indazol-4-yl)-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone (PubChem CID 138580465) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is [(3aR,6aS)-5-(6-chloro-1H-indazol-4-yl)-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-5-(6-chloro-1H-indazol-4-yl)-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone
PubChem CID138580465
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Name[(3aR,6aS)-5-(6-chloro-1H-indazol-4-yl)-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone
SMILESO=C(C1CCOC1)N1C[C@@H]2CC(O)(c3cc(Cl)cc4[nH]ncc34)C[C@@H]2C1
InChIInChI=1S/C19H22ClN3O3/c20-14-3-16(15-7-21-22-17(15)4-14)19(25)5-12-8-23(9-13(12)6-19)18(24)11-1-2-26-10-11/h3-4,7,11-13,25H,1-2,5-6,8-10H2,(H,21,22)/t11?,12-,13+,19?
InChIKeyLXJMXMIXFVCJKI-ZCXICMAXSA-N
XLogP2.31
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3aR,6aS)-5-(6-chloro-1H-indazol-4-yl)-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone with MolForge

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Related Compounds

N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]oxolane-3-carboxamide
CID 138580623
2-(benzenesulfonyl)-5-(6-chloro-1H-indazol-4-yl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 175478110
(1S,5R)-3-(6-chloro-1H-indazol-4-yl)bicyclo[3.1.0]hexane-3,6-diol
CID 155231247
N-[(1S,5R)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]cyclopentanecarboxamide
CID 138580498
1-(6-chloro-1H-indazol-4-yl)cyclopropan-1-ol
CID 138580255
N-[(1S,5R)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]oxolane-2-carboxamide
CID 138580625
N-[[3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]methyl]methanesulfinamide
CID 138580397
N-[(1S,5R)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-5-cyanopyridine-3-carboxamide
CID 138580525
(1S,5R)-6-(6-chloro-1H-indazol-4-yl)-6-hydroxy-N-methyl-3-azabicyclo[3.1.0]hexane-3-sulfonamide
CID 155231302
N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]benzenesulfonamide
CID 138580273
(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-6-(ethylsulfamoylamino)bicyclo[3.1.0]hexan-3-ol
CID 138580508
[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 95587175

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-5-(6-chloro-1H-indazol-4-yl)-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone?
The IUPAC name of [(3aR,6aS)-5-(6-chloro-1H-indazol-4-yl)-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone (CID 138580465) is [(3aR,6aS)-5-(6-chloro-1H-indazol-4-yl)-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-5-(6-chloro-1H-indazol-4-yl)-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone?
The canonical SMILES for [(3aR,6aS)-5-(6-chloro-1H-indazol-4-yl)-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone is O=C(C1CCOC1)N1C[C@@H]2CC(O)(c3cc(Cl)cc4[nH]ncc34)C[C@@H]2C1.
What is the InChIKey of [(3aR,6aS)-5-(6-chloro-1H-indazol-4-yl)-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone?
The InChIKey is LXJMXMIXFVCJKI-ZCXICMAXSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c20-14-3-16(15-7-21-22-17(15)4-14)19(25)5-12-8-23(9-13(12)6-19)18(24)11-1-2-26-10-11/h3-4,7,11-13,25H,1-2,5-6,8-10H2,(H,21,22)/t11?,12-,13+,19?.
What are the key properties of [(3aR,6aS)-5-(6-chloro-1H-indazol-4-yl)-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone?
[(3aR,6aS)-5-(6-chloro-1H-indazol-4-yl)-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone has a molecular weight of 375.86 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-5-(6-chloro-1H-indazol-4-yl)-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone is sourced from PubChem (CID 138580465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).