3-benzyl-2-[(1-hydroxy-3-phenylpropyl)amino]-9H-indeno[1,2-b]pyrazin-7-ol

C27H25N3O2 — CID 163734730

IUPAC3-benzyl-2-[(1-hydroxy-3-phenylpropyl)amino]-9H-indeno[1,2-b]pyrazin-7-ol
SMILESOc1ccc2c(c1)Cc1nc(NC(O)CCc3ccccc3)c(Cc3ccccc3)nc1-2
InChIInChI=1S/C27H25N3O2/c31-21-12-13-22-20(16-21)17-23-26(22)28-24(15-19-9-5-2-6-10-19)27(29-23)30-25(32)14-11-18-7-3-1-4-8-18/h1-10,12-13,16,25,31-32H,11,14-15,17H2,(H,29,30)
InChIKeyLCPFKOLVYCDVFF-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.71
Rot. Bonds7

About 3-benzyl-2-[(1-hydroxy-3-phenylpropyl)amino]-9H-indeno[1,2-b]pyrazin-7-ol

3-benzyl-2-[(1-hydroxy-3-phenylpropyl)amino]-9H-indeno[1,2-b]pyrazin-7-ol (PubChem CID 163734730) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 3-benzyl-2-[(1-hydroxy-3-phenylpropyl)amino]-9H-indeno[1,2-b]pyrazin-7-ol.

Molecular Properties

Compound Name3-benzyl-2-[(1-hydroxy-3-phenylpropyl)amino]-9H-indeno[1,2-b]pyrazin-7-ol
PubChem CID163734730
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Name3-benzyl-2-[(1-hydroxy-3-phenylpropyl)amino]-9H-indeno[1,2-b]pyrazin-7-ol
SMILESOc1ccc2c(c1)Cc1nc(NC(O)CCc3ccccc3)c(Cc3ccccc3)nc1-2
InChIInChI=1S/C27H25N3O2/c31-21-12-13-22-20(16-21)17-23-26(22)28-24(15-19-9-5-2-6-10-19)27(29-23)30-25(32)14-11-18-7-3-1-4-8-18/h1-10,12-13,16,25,31-32H,11,14-15,17H2,(H,29,30)
InChIKeyLCPFKOLVYCDVFF-UHFFFAOYSA-N
XLogP4.71
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-2-[(1-hydroxy-3-phenylpropyl)amino]-9H-indeno[1,2-b]pyrazin-7-ol?
The IUPAC name of 3-benzyl-2-[(1-hydroxy-3-phenylpropyl)amino]-9H-indeno[1,2-b]pyrazin-7-ol (CID 163734730) is 3-benzyl-2-[(1-hydroxy-3-phenylpropyl)amino]-9H-indeno[1,2-b]pyrazin-7-ol.
What is the SMILES notation for 3-benzyl-2-[(1-hydroxy-3-phenylpropyl)amino]-9H-indeno[1,2-b]pyrazin-7-ol?
The canonical SMILES for 3-benzyl-2-[(1-hydroxy-3-phenylpropyl)amino]-9H-indeno[1,2-b]pyrazin-7-ol is Oc1ccc2c(c1)Cc1nc(NC(O)CCc3ccccc3)c(Cc3ccccc3)nc1-2.
What is the InChIKey of 3-benzyl-2-[(1-hydroxy-3-phenylpropyl)amino]-9H-indeno[1,2-b]pyrazin-7-ol?
The InChIKey is LCPFKOLVYCDVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2/c31-21-12-13-22-20(16-21)17-23-26(22)28-24(15-19-9-5-2-6-10-19)27(29-23)30-25(32)14-11-18-7-3-1-4-8-18/h1-10,12-13,16,25,31-32H,11,14-15,17H2,(H,29,30).
What are the key properties of 3-benzyl-2-[(1-hydroxy-3-phenylpropyl)amino]-9H-indeno[1,2-b]pyrazin-7-ol?
3-benzyl-2-[(1-hydroxy-3-phenylpropyl)amino]-9H-indeno[1,2-b]pyrazin-7-ol has a molecular weight of 423.52 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[(1-hydroxy-3-phenylpropyl)amino]-9H-indeno[1,2-b]pyrazin-7-ol is sourced from PubChem (CID 163734730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).