3-benzyl-6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydrobenzo[e]indazole

C32H35N3O2 — CID 170707111

IUPAC3-benzyl-6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydrobenzo[e]indazole
SMILESCOC(OC)C1CCN(c2ccc(C3=CCCc4c3ccc3c4cnn3Cc3ccccc3)cc2)CC1
InChIInChI=1S/C32H35N3O2/c1-36-32(37-2)25-17-19-34(20-18-25)26-13-11-24(12-14-26)27-9-6-10-28-29(27)15-16-31-30(28)21-33-35(31)22-23-7-4-3-5-8-23/h3-5,7-9,11-16,21,25,32H,6,10,17-20,22H2,1-2H3
InChIKeyCGSOSIWXSVOZOJ-UHFFFAOYSA-N
MW493.65 g/mol
LogP6.30
Rot. Bonds7

About 3-benzyl-6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydrobenzo[e]indazole

3-benzyl-6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydrobenzo[e]indazole (PubChem CID 170707111) has the molecular formula C32H35N3O2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 3-benzyl-6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydrobenzo[e]indazole.

Molecular Properties

Compound Name3-benzyl-6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydrobenzo[e]indazole
PubChem CID170707111
Molecular FormulaC32H35N3O2
Molecular Weight493.65 g/mol
Exact Mass493.27
IUPAC Name3-benzyl-6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydrobenzo[e]indazole
SMILESCOC(OC)C1CCN(c2ccc(C3=CCCc4c3ccc3c4cnn3Cc3ccccc3)cc2)CC1
InChIInChI=1S/C32H35N3O2/c1-36-32(37-2)25-17-19-34(20-18-25)26-13-11-24(12-14-26)27-9-6-10-28-29(27)15-16-31-30(28)21-33-35(31)22-23-7-4-3-5-8-23/h3-5,7-9,11-16,21,25,32H,6,10,17-20,22H2,1-2H3
InChIKeyCGSOSIWXSVOZOJ-UHFFFAOYSA-N
XLogP6.30
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydrobenzo[e]indazole?
The IUPAC name of 3-benzyl-6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydrobenzo[e]indazole (CID 170707111) is 3-benzyl-6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydrobenzo[e]indazole.
What is the SMILES notation for 3-benzyl-6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydrobenzo[e]indazole?
The canonical SMILES for 3-benzyl-6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydrobenzo[e]indazole is COC(OC)C1CCN(c2ccc(C3=CCCc4c3ccc3c4cnn3Cc3ccccc3)cc2)CC1.
What is the InChIKey of 3-benzyl-6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydrobenzo[e]indazole?
The InChIKey is CGSOSIWXSVOZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O2/c1-36-32(37-2)25-17-19-34(20-18-25)26-13-11-24(12-14-26)27-9-6-10-28-29(27)15-16-31-30(28)21-33-35(31)22-23-7-4-3-5-8-23/h3-5,7-9,11-16,21,25,32H,6,10,17-20,22H2,1-2H3.
What are the key properties of 3-benzyl-6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydrobenzo[e]indazole?
3-benzyl-6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydrobenzo[e]indazole has a molecular weight of 493.65 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydrobenzo[e]indazole is sourced from PubChem (CID 170707111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).