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

C28H29N5O — CID 177143380

IUPAC(1Z)-1-[amino-[1-(2-naphthalen-2-ylethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea
SMILESN/C(=N\C(=O)Nc1cccc2cnccc12)C1CCCN(CCc2ccc3ccccc3c2)C1
InChIInChI=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)
InChIKeyXETWELIOJGVTQE-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.23
Rot. Bonds5

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 CID177143380
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC Name(1Z)-1-[amino-[1-(2-naphthalen-2-ylethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea
SMILESN/C(=N\C(=O)Nc1cccc2cnccc12)C1CCCN(CCc2ccc3ccccc3c2)C1
InChIInChI=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)
InChIKeyXETWELIOJGVTQE-UHFFFAOYSA-N
XLogP5.23
TPSA83.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).