4,5-dihydro-2H-benzo[g]indazol-3-yl-[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]methanone

C25H34N4O2 — CID 91909489

IUPAC4,5-dihydro-2H-benzo[g]indazol-3-yl-[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]methanone
SMILESCN(C)CC1(O)CCC2(CCN(C(=O)c3[nH]nc4c3CCc3ccccc3-4)CC2)CC1
InChIInChI=1S/C25H34N4O2/c1-28(2)17-25(31)11-9-24(10-12-25)13-15-29(16-14-24)23(30)22-20-8-7-18-5-3-4-6-19(18)21(20)26-27-22/h3-6,31H,7-17H2,1-2H3,(H,26,27)
InChIKeyPNBBYBGSMZNBDH-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.26
Rot. Bonds3

About 4,5-dihydro-2H-benzo[g]indazol-3-yl-[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]methanone

4,5-dihydro-2H-benzo[g]indazol-3-yl-[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]methanone (PubChem CID 91909489) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 4,5-dihydro-2H-benzo[g]indazol-3-yl-[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]methanone.

Molecular Properties

Compound Name4,5-dihydro-2H-benzo[g]indazol-3-yl-[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]methanone
PubChem CID91909489
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name4,5-dihydro-2H-benzo[g]indazol-3-yl-[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]methanone
SMILESCN(C)CC1(O)CCC2(CCN(C(=O)c3[nH]nc4c3CCc3ccccc3-4)CC2)CC1
InChIInChI=1S/C25H34N4O2/c1-28(2)17-25(31)11-9-24(10-12-25)13-15-29(16-14-24)23(30)22-20-8-7-18-5-3-4-6-19(18)21(20)26-27-22/h3-6,31H,7-17H2,1-2H3,(H,26,27)
InChIKeyPNBBYBGSMZNBDH-UHFFFAOYSA-N
XLogP3.26
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-2H-benzo[g]indazol-3-yl-[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]methanone?
The IUPAC name of 4,5-dihydro-2H-benzo[g]indazol-3-yl-[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]methanone (CID 91909489) is 4,5-dihydro-2H-benzo[g]indazol-3-yl-[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]methanone.
What is the SMILES notation for 4,5-dihydro-2H-benzo[g]indazol-3-yl-[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]methanone?
The canonical SMILES for 4,5-dihydro-2H-benzo[g]indazol-3-yl-[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]methanone is CN(C)CC1(O)CCC2(CCN(C(=O)c3[nH]nc4c3CCc3ccccc3-4)CC2)CC1.
What is the InChIKey of 4,5-dihydro-2H-benzo[g]indazol-3-yl-[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]methanone?
The InChIKey is PNBBYBGSMZNBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-28(2)17-25(31)11-9-24(10-12-25)13-15-29(16-14-24)23(30)22-20-8-7-18-5-3-4-6-19(18)21(20)26-27-22/h3-6,31H,7-17H2,1-2H3,(H,26,27).
What are the key properties of 4,5-dihydro-2H-benzo[g]indazol-3-yl-[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]methanone?
4,5-dihydro-2H-benzo[g]indazol-3-yl-[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]methanone has a molecular weight of 422.57 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-2H-benzo[g]indazol-3-yl-[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]methanone is sourced from PubChem (CID 91909489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).