(1Z)-1-[amino-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea

C26H26N6O — CID 177143678

IUPAC(1Z)-1-[amino-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea
SMILESN/C(=N\C(=O)Nc1cccc2cnccc12)C1CCCN(Cc2cccc3cnccc23)C1
InChIInChI=1S/C26H26N6O/c27-25(31-26(33)30-24-8-2-5-19-15-29-12-10-23(19)24)21-7-3-13-32(17-21)16-20-6-1-4-18-14-28-11-9-22(18)20/h1-2,4-6,8-12,14-15,21H,3,7,13,16-17H2,(H3,27,30,31,33)
InChIKeyMOOPQIPIZSWSIB-UHFFFAOYSA-N
MW438.54 g/mol
LogP4.58
Rot. Bonds4

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

(1Z)-1-[amino-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea (PubChem CID 177143678) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is (1Z)-1-[amino-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name(1Z)-1-[amino-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea
PubChem CID177143678
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC Name(1Z)-1-[amino-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea
SMILESN/C(=N\C(=O)Nc1cccc2cnccc12)C1CCCN(Cc2cccc3cnccc23)C1
InChIInChI=1S/C26H26N6O/c27-25(31-26(33)30-24-8-2-5-19-15-29-12-10-23(19)24)21-7-3-13-32(17-21)16-20-6-1-4-18-14-28-11-9-22(18)20/h1-2,4-6,8-12,14-15,21H,3,7,13,16-17H2,(H3,27,30,31,33)
InChIKeyMOOPQIPIZSWSIB-UHFFFAOYSA-N
XLogP4.58
TPSA96.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1Z)-1-[amino-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea with MolForge

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Related Compounds

1-[amino-[1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea
CID 177143462
(1Z)-1-[amino-[1-(2-naphthalen-2-ylethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea
CID 177143380
(3S)-1-(isoquinolin-5-ylmethyl)piperidine-3-carboxylic acid
CID 125437616
(1Z)-1-[amino-[1-[2-(3-imidazol-1-ylphenyl)ethyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea
CID 177143467
(1Z)-1-[amino-[1-(3-ethylhexyl)piperidin-3-yl]methylidene]-3-phthalazin-5-ylurea
CID 177143596
[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(2-methoxyphenyl)methanone
CID 45170841
1,3-benzodioxol-5-yl-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone
CID 45248662
cyclobutyl-[4-(isoquinolin-5-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 56707165
(3R)-1-[(2-chlorophenyl)methyl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 93490606
1-[(2-fluorophenyl)methyl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 43919580
(1Z)-1-[amino-[1-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea
CID 177143908
N-isoquinolin-5-yl-2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 71889050

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[amino-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea?
The IUPAC name of (1Z)-1-[amino-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea (CID 177143678) is (1Z)-1-[amino-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea.
What is the SMILES notation for (1Z)-1-[amino-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea?
The canonical SMILES for (1Z)-1-[amino-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea is N/C(=N\C(=O)Nc1cccc2cnccc12)C1CCCN(Cc2cccc3cnccc23)C1.
What is the InChIKey of (1Z)-1-[amino-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea?
The InChIKey is MOOPQIPIZSWSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O/c27-25(31-26(33)30-24-8-2-5-19-15-29-12-10-23(19)24)21-7-3-13-32(17-21)16-20-6-1-4-18-14-28-11-9-22(18)20/h1-2,4-6,8-12,14-15,21H,3,7,13,16-17H2,(H3,27,30,31,33).
What are the key properties of (1Z)-1-[amino-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea?
(1Z)-1-[amino-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea has a molecular weight of 438.54 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[amino-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 177143678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).