(1Z)-1-[amino-[1-[2-(3-imidazol-1-ylphenyl)ethyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea

C27H29N7O — CID 177143467

IUPAC(1Z)-1-[amino-[1-[2-(3-imidazol-1-ylphenyl)ethyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea
SMILESN/C(=N\C(=O)Nc1cccc2cnccc12)C1CCCN(CCc2cccc(-n3ccnc3)c2)C1
InChIInChI=1S/C27H29N7O/c28-26(32-27(35)31-25-8-2-5-21-17-29-11-9-24(21)25)22-6-3-13-33(18-22)14-10-20-4-1-7-23(16-20)34-15-12-30-19-34/h1-2,4-5,7-9,11-12,15-17,19,22H,3,6,10,13-14,18H2,(H3,28,31,32,35)
InChIKeyNJUXLOUYFKVGAM-UHFFFAOYSA-N
MW467.58 g/mol
LogP4.26
Rot. Bonds6

About (1Z)-1-[amino-[1-[2-(3-imidazol-1-ylphenyl)ethyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea

(1Z)-1-[amino-[1-[2-(3-imidazol-1-ylphenyl)ethyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea (PubChem CID 177143467) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is (1Z)-1-[amino-[1-[2-(3-imidazol-1-ylphenyl)ethyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name(1Z)-1-[amino-[1-[2-(3-imidazol-1-ylphenyl)ethyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea
PubChem CID177143467
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC Name(1Z)-1-[amino-[1-[2-(3-imidazol-1-ylphenyl)ethyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea
SMILESN/C(=N\C(=O)Nc1cccc2cnccc12)C1CCCN(CCc2cccc(-n3ccnc3)c2)C1
InChIInChI=1S/C27H29N7O/c28-26(32-27(35)31-25-8-2-5-21-17-29-11-9-24(21)25)22-6-3-13-33(18-22)14-10-20-4-1-7-23(16-20)34-15-12-30-19-34/h1-2,4-5,7-9,11-12,15-17,19,22H,3,6,10,13-14,18H2,(H3,28,31,32,35)
InChIKeyNJUXLOUYFKVGAM-UHFFFAOYSA-N
XLogP4.26
TPSA101.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-imidazol-1-ylphenyl)ethyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea?
The IUPAC name of (1Z)-1-[amino-[1-[2-(3-imidazol-1-ylphenyl)ethyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea (CID 177143467) is (1Z)-1-[amino-[1-[2-(3-imidazol-1-ylphenyl)ethyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea.
What is the SMILES notation for (1Z)-1-[amino-[1-[2-(3-imidazol-1-ylphenyl)ethyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea?
The canonical SMILES for (1Z)-1-[amino-[1-[2-(3-imidazol-1-ylphenyl)ethyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea is N/C(=N\C(=O)Nc1cccc2cnccc12)C1CCCN(CCc2cccc(-n3ccnc3)c2)C1.
What is the InChIKey of (1Z)-1-[amino-[1-[2-(3-imidazol-1-ylphenyl)ethyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea?
The InChIKey is NJUXLOUYFKVGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c28-26(32-27(35)31-25-8-2-5-21-17-29-11-9-24(21)25)22-6-3-13-33(18-22)14-10-20-4-1-7-23(16-20)34-15-12-30-19-34/h1-2,4-5,7-9,11-12,15-17,19,22H,3,6,10,13-14,18H2,(H3,28,31,32,35).
What are the key properties of (1Z)-1-[amino-[1-[2-(3-imidazol-1-ylphenyl)ethyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea?
(1Z)-1-[amino-[1-[2-(3-imidazol-1-ylphenyl)ethyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea has a molecular weight of 467.58 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[amino-[1-[2-(3-imidazol-1-ylphenyl)ethyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 177143467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).