6-[[(3R)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]amino]-2H-isoquinolin-1-one

C25H25N3O — CID 59290703

IUPAC6-[[(3R)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]amino]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(N[C@@H]3CCCN(Cc4ccc5ccccc5c4)C3)ccc12
InChIInChI=1S/C25H25N3O/c29-25-24-10-9-22(15-21(24)11-12-26-25)27-23-6-3-13-28(17-23)16-18-7-8-19-4-1-2-5-20(19)14-18/h1-2,4-5,7-12,14-15,23,27H,3,6,13,16-17H2,(H,26,29)/t23-/m1/s1
InChIKeyZSBDOLYNOZIZQM-HSZRJFAPSA-N
MW383.50 g/mol
LogP4.76
Rot. Bonds4

About 6-[[(3R)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]amino]-2H-isoquinolin-1-one

6-[[(3R)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]amino]-2H-isoquinolin-1-one (PubChem CID 59290703) has the molecular formula C25H25N3O and a molecular weight of 383.50 g/mol. Its IUPAC name is 6-[[(3R)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[[(3R)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]amino]-2H-isoquinolin-1-one
PubChem CID59290703
Molecular FormulaC25H25N3O
Molecular Weight383.50 g/mol
Exact Mass383.20
IUPAC Name6-[[(3R)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]amino]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(N[C@@H]3CCCN(Cc4ccc5ccccc5c4)C3)ccc12
InChIInChI=1S/C25H25N3O/c29-25-24-10-9-22(15-21(24)11-12-26-25)27-23-6-3-13-28(17-23)16-18-7-8-19-4-1-2-5-20(19)14-18/h1-2,4-5,7-12,14-15,23,27H,3,6,13,16-17H2,(H,26,29)/t23-/m1/s1
InChIKeyZSBDOLYNOZIZQM-HSZRJFAPSA-N
XLogP4.76
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3R)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]amino]-2H-isoquinolin-1-one?
The IUPAC name of 6-[[(3R)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]amino]-2H-isoquinolin-1-one (CID 59290703) is 6-[[(3R)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[[(3R)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]amino]-2H-isoquinolin-1-one?
The canonical SMILES for 6-[[(3R)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]amino]-2H-isoquinolin-1-one is O=c1[nH]ccc2cc(N[C@@H]3CCCN(Cc4ccc5ccccc5c4)C3)ccc12.
What is the InChIKey of 6-[[(3R)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]amino]-2H-isoquinolin-1-one?
The InChIKey is ZSBDOLYNOZIZQM-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25N3O/c29-25-24-10-9-22(15-21(24)11-12-26-25)27-23-6-3-13-28(17-23)16-18-7-8-19-4-1-2-5-20(19)14-18/h1-2,4-5,7-12,14-15,23,27H,3,6,13,16-17H2,(H,26,29)/t23-/m1/s1.
What are the key properties of 6-[[(3R)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]amino]-2H-isoquinolin-1-one?
6-[[(3R)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]amino]-2H-isoquinolin-1-one has a molecular weight of 383.50 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 59290703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).