2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one

C30H33N3O — CID 91970509

IUPAC2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one
SMILESO=C1NCCC2NC(c3ccc(CN4CCc5ccccc5C4)cc3)C(c3ccccc3)CC12
InChIInChI=1S/C30H33N3O/c34-30-27-18-26(23-7-2-1-3-8-23)29(32-28(27)14-16-31-30)24-12-10-21(11-13-24)19-33-17-15-22-6-4-5-9-25(22)20-33/h1-13,26-29,32H,14-20H2,(H,31,34)
InChIKeyYLDZBWZNLRDOFA-UHFFFAOYSA-N
MW451.61 g/mol
LogP4.57
Rot. Bonds4

About 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one

2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one (PubChem CID 91970509) has the molecular formula C30H33N3O and a molecular weight of 451.61 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one
PubChem CID91970509
Molecular FormulaC30H33N3O
Molecular Weight451.61 g/mol
Exact Mass451.26
IUPAC Name2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one
SMILESO=C1NCCC2NC(c3ccc(CN4CCc5ccccc5C4)cc3)C(c3ccccc3)CC12
InChIInChI=1S/C30H33N3O/c34-30-27-18-26(23-7-2-1-3-8-23)29(32-28(27)14-16-31-30)24-12-10-21(11-13-24)19-33-17-15-22-6-4-5-9-25(22)20-33/h1-13,26-29,32H,14-20H2,(H,31,34)
InChIKeyYLDZBWZNLRDOFA-UHFFFAOYSA-N
XLogP4.57
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one?
The IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one (CID 91970509) is 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one.
What is the SMILES notation for 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one?
The canonical SMILES for 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one is O=C1NCCC2NC(c3ccc(CN4CCc5ccccc5C4)cc3)C(c3ccccc3)CC12.
What is the InChIKey of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one?
The InChIKey is YLDZBWZNLRDOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O/c34-30-27-18-26(23-7-2-1-3-8-23)29(32-28(27)14-16-31-30)24-12-10-21(11-13-24)19-33-17-15-22-6-4-5-9-25(22)20-33/h1-13,26-29,32H,14-20H2,(H,31,34).
What are the key properties of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one?
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one has a molecular weight of 451.61 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one is sourced from PubChem (CID 91970509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).