1-[amino-[1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea

C22H27N7O — CID 177143462

IUPAC1-[amino-[1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea
SMILESCCn1ccnc1CN1CCCC(C(N)=NC(=O)Nc2cccc3cnccc23)C1
InChIInChI=1S/C22H27N7O/c1-2-29-12-10-25-20(29)15-28-11-4-6-17(14-28)21(23)27-22(30)26-19-7-3-5-16-13-24-9-8-18(16)19/h3,5,7-10,12-13,17H,2,4,6,11,14-15H2,1H3,(H3,23,26,27,30)
InChIKeyGIGFRPMMOAEVAD-UHFFFAOYSA-N
MW405.51 g/mol
LogP3.25
Rot. Bonds5

About 1-[amino-[1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea

1-[amino-[1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea (PubChem CID 177143462) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 1-[amino-[1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[amino-[1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea
PubChem CID177143462
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name1-[amino-[1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea
SMILESCCn1ccnc1CN1CCCC(C(N)=NC(=O)Nc2cccc3cnccc23)C1
InChIInChI=1S/C22H27N7O/c1-2-29-12-10-25-20(29)15-28-11-4-6-17(14-28)21(23)27-22(30)26-19-7-3-5-16-13-24-9-8-18(16)19/h3,5,7-10,12-13,17H,2,4,6,11,14-15H2,1H3,(H3,23,26,27,30)
InChIKeyGIGFRPMMOAEVAD-UHFFFAOYSA-N
XLogP3.25
TPSA101.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 53.25
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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Related Compounds

(1Z)-1-[amino-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea
CID 177143678
(1Z)-1-[amino-[1-(2-naphthalen-2-ylethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea
CID 177143380
(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-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 45195158
1-[(1-ethylimidazol-2-yl)methyl]-N-methylpiperidin-3-amine
CID 62736422
(3S)-1-(isoquinolin-5-ylmethyl)piperidine-3-carboxylic acid
CID 125437616
[1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]-(3-methylthiophen-2-yl)methanone
CID 45232578
(3R)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-amine
CID 94576709
(3S)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-ol
CID 107226188
(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 1-[amino-[1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[amino-[1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea (CID 177143462) is 1-[amino-[1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[amino-[1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[amino-[1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea is CCn1ccnc1CN1CCCC(C(N)=NC(=O)Nc2cccc3cnccc23)C1.
What is the InChIKey of 1-[amino-[1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea?
The InChIKey is GIGFRPMMOAEVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-2-29-12-10-25-20(29)15-28-11-4-6-17(14-28)21(23)27-22(30)26-19-7-3-5-16-13-24-9-8-18(16)19/h3,5,7-10,12-13,17H,2,4,6,11,14-15H2,1H3,(H3,23,26,27,30).
What are the key properties of 1-[amino-[1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea?
1-[amino-[1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea has a molecular weight of 405.51 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 177143462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).