(1-carbamoylisoquinolin-5-yl) 4-(diaminomethylideneamino)benzoate

C18H15N5O3 — CID 70121608

IUPAC(1-carbamoylisoquinolin-5-yl) 4-(diaminomethylideneamino)benzoate
SMILESNC(=O)c1nccc2c(OC(=O)c3ccc(N=C(N)N)cc3)cccc12
InChIInChI=1S/C18H15N5O3/c19-16(24)15-13-2-1-3-14(12(13)8-9-22-15)26-17(25)10-4-6-11(7-5-10)23-18(20)21/h1-9H,(H2,19,24)(H4,20,21,23)
InChIKeyWPPWPSZKSKOKQF-UHFFFAOYSA-N
MW349.35 g/mol
LogP1.46
Rot. Bonds4

About (1-carbamoylisoquinolin-5-yl) 4-(diaminomethylideneamino)benzoate

(1-carbamoylisoquinolin-5-yl) 4-(diaminomethylideneamino)benzoate (PubChem CID 70121608) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is (1-carbamoylisoquinolin-5-yl) 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name(1-carbamoylisoquinolin-5-yl) 4-(diaminomethylideneamino)benzoate
PubChem CID70121608
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Name(1-carbamoylisoquinolin-5-yl) 4-(diaminomethylideneamino)benzoate
SMILESNC(=O)c1nccc2c(OC(=O)c3ccc(N=C(N)N)cc3)cccc12
InChIInChI=1S/C18H15N5O3/c19-16(24)15-13-2-1-3-14(12(13)8-9-22-15)26-17(25)10-4-6-11(7-5-10)23-18(20)21/h1-9H,(H2,19,24)(H4,20,21,23)
InChIKeyWPPWPSZKSKOKQF-UHFFFAOYSA-N
XLogP1.46
TPSA146.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-carbamoylisoquinolin-5-yl) 4-(diaminomethylideneamino)benzoate?
The IUPAC name of (1-carbamoylisoquinolin-5-yl) 4-(diaminomethylideneamino)benzoate (CID 70121608) is (1-carbamoylisoquinolin-5-yl) 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for (1-carbamoylisoquinolin-5-yl) 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for (1-carbamoylisoquinolin-5-yl) 4-(diaminomethylideneamino)benzoate is NC(=O)c1nccc2c(OC(=O)c3ccc(N=C(N)N)cc3)cccc12.
What is the InChIKey of (1-carbamoylisoquinolin-5-yl) 4-(diaminomethylideneamino)benzoate?
The InChIKey is WPPWPSZKSKOKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3/c19-16(24)15-13-2-1-3-14(12(13)8-9-22-15)26-17(25)10-4-6-11(7-5-10)23-18(20)21/h1-9H,(H2,19,24)(H4,20,21,23).
What are the key properties of (1-carbamoylisoquinolin-5-yl) 4-(diaminomethylideneamino)benzoate?
(1-carbamoylisoquinolin-5-yl) 4-(diaminomethylideneamino)benzoate has a molecular weight of 349.35 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylisoquinolin-5-yl) 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 70121608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).