4-[3-(1H-benzimidazol-2-yloxy)phenyl]-7,7-dimethyl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one

C25H27N5O2 — CID 118704725

IUPAC4-[3-(1H-benzimidazol-2-yloxy)phenyl]-7,7-dimethyl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC1NNCC1C2c1cccc(Oc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C25H27N5O2/c1-25(2)11-19-22(20(31)12-25)21(16-13-26-30-23(16)27-19)14-6-5-7-15(10-14)32-24-28-17-8-3-4-9-18(17)29-24/h3-10,16,21,23,26-27,30H,11-13H2,1-2H3,(H,28,29)
InChIKeyRAPXRZXQYYWOLA-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.74
Rot. Bonds3

About 4-[3-(1H-benzimidazol-2-yloxy)phenyl]-7,7-dimethyl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one

4-[3-(1H-benzimidazol-2-yloxy)phenyl]-7,7-dimethyl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one (PubChem CID 118704725) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[3-(1H-benzimidazol-2-yloxy)phenyl]-7,7-dimethyl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name4-[3-(1H-benzimidazol-2-yloxy)phenyl]-7,7-dimethyl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one
PubChem CID118704725
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name4-[3-(1H-benzimidazol-2-yloxy)phenyl]-7,7-dimethyl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC1NNCC1C2c1cccc(Oc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C25H27N5O2/c1-25(2)11-19-22(20(31)12-25)21(16-13-26-30-23(16)27-19)14-6-5-7-15(10-14)32-24-28-17-8-3-4-9-18(17)29-24/h3-10,16,21,23,26-27,30H,11-13H2,1-2H3,(H,28,29)
InChIKeyRAPXRZXQYYWOLA-UHFFFAOYSA-N
XLogP3.74
TPSA91.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[3-(1H-benzimidazol-2-yloxy)phenyl]-7,7-dimethyl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-benzimidazol-2-yloxy)phenyl]-7,7-dimethyl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of 4-[3-(1H-benzimidazol-2-yloxy)phenyl]-7,7-dimethyl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one (CID 118704725) is 4-[3-(1H-benzimidazol-2-yloxy)phenyl]-7,7-dimethyl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for 4-[3-(1H-benzimidazol-2-yloxy)phenyl]-7,7-dimethyl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for 4-[3-(1H-benzimidazol-2-yloxy)phenyl]-7,7-dimethyl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one is CC1(C)CC(=O)C2=C(C1)NC1NNCC1C2c1cccc(Oc2nc3ccccc3[nH]2)c1.
What is the InChIKey of 4-[3-(1H-benzimidazol-2-yloxy)phenyl]-7,7-dimethyl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one?
The InChIKey is RAPXRZXQYYWOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-25(2)11-19-22(20(31)12-25)21(16-13-26-30-23(16)27-19)14-6-5-7-15(10-14)32-24-28-17-8-3-4-9-18(17)29-24/h3-10,16,21,23,26-27,30H,11-13H2,1-2H3,(H,28,29).
What are the key properties of 4-[3-(1H-benzimidazol-2-yloxy)phenyl]-7,7-dimethyl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one?
4-[3-(1H-benzimidazol-2-yloxy)phenyl]-7,7-dimethyl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one has a molecular weight of 429.52 g/mol, XLogP of 3.74, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-benzimidazol-2-yloxy)phenyl]-7,7-dimethyl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 118704725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).