[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(1H-indazol-5-yl)naphthalen-1-yl]methanone

C25H23N3O2 — CID 175641815

IUPAC[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(1H-indazol-5-yl)naphthalen-1-yl]methanone
SMILESO=C(c1cccc2c(-c3ccc4[nH]ncc4c3)cccc12)N1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C25H23N3O2/c29-19-10-17-13-28(14-18(17)11-19)25(30)23-6-2-4-21-20(3-1-5-22(21)23)15-7-8-24-16(9-15)12-26-27-24/h1-9,12,17-19,29H,10-11,13-14H2,(H,26,27)/t17-,18+,19?
InChIKeyAVCRGCARCAWDBG-DFNIBXOVSA-N
MW397.48 g/mol
LogP4.23
Rot. Bonds2

About [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(1H-indazol-5-yl)naphthalen-1-yl]methanone

[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(1H-indazol-5-yl)naphthalen-1-yl]methanone (PubChem CID 175641815) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(1H-indazol-5-yl)naphthalen-1-yl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(1H-indazol-5-yl)naphthalen-1-yl]methanone
PubChem CID175641815
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(1H-indazol-5-yl)naphthalen-1-yl]methanone
SMILESO=C(c1cccc2c(-c3ccc4[nH]ncc4c3)cccc12)N1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C25H23N3O2/c29-19-10-17-13-28(14-18(17)11-19)25(30)23-6-2-4-21-20(3-1-5-22(21)23)15-7-8-24-16(9-15)12-26-27-24/h1-9,12,17-19,29H,10-11,13-14H2,(H,26,27)/t17-,18+,19?
InChIKeyAVCRGCARCAWDBG-DFNIBXOVSA-N
XLogP4.23
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(1H-indazol-5-yl)naphthalen-1-yl]methanone?
The IUPAC name of [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(1H-indazol-5-yl)naphthalen-1-yl]methanone (CID 175641815) is [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(1H-indazol-5-yl)naphthalen-1-yl]methanone.
What is the SMILES notation for [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(1H-indazol-5-yl)naphthalen-1-yl]methanone?
The canonical SMILES for [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(1H-indazol-5-yl)naphthalen-1-yl]methanone is O=C(c1cccc2c(-c3ccc4[nH]ncc4c3)cccc12)N1C[C@H]2CC(O)C[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(1H-indazol-5-yl)naphthalen-1-yl]methanone?
The InChIKey is AVCRGCARCAWDBG-DFNIBXOVSA-N. The full InChI is InChI=1S/C25H23N3O2/c29-19-10-17-13-28(14-18(17)11-19)25(30)23-6-2-4-21-20(3-1-5-22(21)23)15-7-8-24-16(9-15)12-26-27-24/h1-9,12,17-19,29H,10-11,13-14H2,(H,26,27)/t17-,18+,19?.
What are the key properties of [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(1H-indazol-5-yl)naphthalen-1-yl]methanone?
[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(1H-indazol-5-yl)naphthalen-1-yl]methanone has a molecular weight of 397.48 g/mol, XLogP of 4.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(1H-indazol-5-yl)naphthalen-1-yl]methanone is sourced from PubChem (CID 175641815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).