(1Z)-1-[amino-[1-(2-naphthalen-2-ylethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea

C28H29N5O — CID 177143380

About (1Z)-1-[amino-[1-(2-naphthalen-2-ylethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea

(1Z)-1-[amino-[1-(2-naphthalen-2-ylethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea (PubChem CID 177143380) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is (1Z)-1-[amino-[1-(2-naphthalen-2-ylethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea.

Molecular Properties

• Compound Name: (1Z)-1-[amino-[1-(2-naphthalen-2-ylethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea
• PubChem CID: 177143380
• Molecular Formula: C28H29N5O
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.24
• IUPAC Name: (1Z)-1-[amino-[1-(2-naphthalen-2-ylethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea
• SMILES: N/C(=N\C(=O)Nc1cccc2cnccc12)C1CCCN(CCc2ccc3ccccc3c2)C1
• InChI: InChI=1S/C28H29N5O/c29-27(32-28(34)31-26-9-3-7-23-18-30-14-12-25(23)26)24-8-4-15-33(19-24)16-13-20-10-11-21-5-1-2-6-22(21)17-20/h1-3,5-7,9-12,14,17-18,24H,4,8,13,15-16,19H2,(H3,29,31,32,34)
• InChIKey: XETWELIOJGVTQE-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 83.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[amino-[1-(2-naphthalen-2-ylethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea?

The IUPAC name of (1Z)-1-[amino-[1-(2-naphthalen-2-ylethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea (CID 177143380) is (1Z)-1-[amino-[1-(2-naphthalen-2-ylethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea.

What is the SMILES notation for (1Z)-1-[amino-[1-(2-naphthalen-2-ylethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea?

The canonical SMILES for (1Z)-1-[amino-[1-(2-naphthalen-2-ylethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea is N/C(=N\C(=O)Nc1cccc2cnccc12)C1CCCN(CCc2ccc3ccccc3c2)C1.

What is the InChIKey of (1Z)-1-[amino-[1-(2-naphthalen-2-ylethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea?

The InChIKey is XETWELIOJGVTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O/c29-27(32-28(34)31-26-9-3-7-23-18-30-14-12-25(23)26)24-8-4-15-33(19-24)16-13-20-10-11-21-5-1-2-6-22(21)17-20/h1-3,5-7,9-12,14,17-18,24H,4,8,13,15-16,19H2,(H3,29,31,32,34).

What are the key properties of (1Z)-1-[amino-[1-(2-naphthalen-2-ylethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea?

(1Z)-1-[amino-[1-(2-naphthalen-2-ylethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea has a molecular weight of 451.57 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[amino-[1-(2-naphthalen-2-ylethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 177143380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).