4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-1-methylpiperidine-4-carboxylic acid

C17H21ClN6O4S — CID 16658108

IUPAC4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-1-methylpiperidine-4-carboxylic acid
SMILESCN1CCC(NS(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)(C(=O)O)CC1
InChIInChI=1S/C17H21ClN6O4S/c1-24-6-4-17(5-7-24,15(25)26)23-29(27,28)10-2-3-11-12(8-10)14(22-16(19)20)21-9-13(11)18/h2-3,8-9,23H,4-7H2,1H3,(H,25,26)(H4,19,20,21,22)
InChIKeyFZTVROFZUALKQE-UHFFFAOYSA-N
MW440.91 g/mol
LogP0.62
Rot. Bonds5

About 4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-1-methylpiperidine-4-carboxylic acid

4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-1-methylpiperidine-4-carboxylic acid (PubChem CID 16658108) has the molecular formula C17H21ClN6O4S and a molecular weight of 440.91 g/mol. Its IUPAC name is 4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-1-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-1-methylpiperidine-4-carboxylic acid
PubChem CID16658108
Molecular FormulaC17H21ClN6O4S
Molecular Weight440.91 g/mol
Exact Mass440.10
IUPAC Name4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-1-methylpiperidine-4-carboxylic acid
SMILESCN1CCC(NS(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)(C(=O)O)CC1
InChIInChI=1S/C17H21ClN6O4S/c1-24-6-4-17(5-7-24,15(25)26)23-29(27,28)10-2-3-11-12(8-10)14(22-16(19)20)21-9-13(11)18/h2-3,8-9,23H,4-7H2,1H3,(H,25,26)(H4,19,20,21,22)
InChIKeyFZTVROFZUALKQE-UHFFFAOYSA-N
XLogP0.62
TPSA164.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-1-methylpiperidine-4-carboxylic acid?
The IUPAC name of 4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-1-methylpiperidine-4-carboxylic acid (CID 16658108) is 4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-1-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-1-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-1-methylpiperidine-4-carboxylic acid is CN1CCC(NS(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)(C(=O)O)CC1.
What is the InChIKey of 4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-1-methylpiperidine-4-carboxylic acid?
The InChIKey is FZTVROFZUALKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O4S/c1-24-6-4-17(5-7-24,15(25)26)23-29(27,28)10-2-3-11-12(8-10)14(22-16(19)20)21-9-13(11)18/h2-3,8-9,23H,4-7H2,1H3,(H,25,26)(H4,19,20,21,22).
What are the key properties of 4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-1-methylpiperidine-4-carboxylic acid?
4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-1-methylpiperidine-4-carboxylic acid has a molecular weight of 440.91 g/mol, XLogP of 0.62, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-1-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 16658108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).